Project name: af73tu1

Status: done

Started: 2026-07-25 09:05:54
Settings
Chain sequence(s) A: MTDTHTGPTPADAVPAYPFSLPHALDLDPHYAELRRDEPVSRVRLPYGEGTAWLVTRMSDARIVLGDSRFSTAAATDPATPRMQPTPPEPDGVLAQDPPDHTRLRRLVGKAFTARRVEEMRPRVRSLVDSLLDDMVAHGSPADLVEFLAVPFPVAVICELLGVPLEDRDLFRTFSDAMLSSTRLTAAEIQRVQQDFMVYMDGLVAQRRDAPTEDLLGALALATDNDDHLTKGEIVHMGVALLIAGHETSVNQITNLVHLLLTERKRYESLVADPALVPAAVEEMLRYTPLGSAASFARVATEDVELSTVTVRAGEPCVVHWASANRDEEVFDHADELDFHRERNPHIAFGHGAHHCIGAQLGRLELQEALSALVRRFPTLDLAEPVAGLKWKQGMLIRGLERQIVSW
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                                          (00:04:23)
[INFO]       Auto_mut: Residue number 396 from chain A and a score of 1.474 (leucine) selected for 
                       automated muatation                                                         (00:04:25)
[INFO]       Auto_mut: Residue number 243 from chain A and a score of 1.293 (isoleucine) selected  
                       for automated muatation                                                     (00:04:25)
[INFO]       Auto_mut: Residue number 386 from chain A and a score of 1.200 (valine) selected for  
                       automated muatation                                                         (00:04:25)
[INFO]       Auto_mut: Residue number 221 from chain A and a score of 1.068 (leucine) selected for 
                       automated muatation                                                         (00:04:25)
[INFO]       Auto_mut: Residue number 395 from chain A and a score of 0.900 (methionine) selected  
                       for automated muatation                                                     (00:04:25)
[INFO]       Auto_mut: Residue number 397 from chain A and a score of 0.801 (isoleucine) selected  
                       for automated muatation                                                     (00:04:25)
[INFO]       Auto_mut: Mutating residue number 396 from chain A (leucine) into glutamic acid       (00:04:25)
[INFO]       Auto_mut: Mutating residue number 396 from chain A (leucine) into aspartic acid       (00:04:25)
[INFO]       Auto_mut: Mutating residue number 243 from chain A (isoleucine) into glutamic acid    (00:04:25)
[INFO]       Auto_mut: Mutating residue number 396 from chain A (leucine) into arginine            (00:06:26)
[INFO]       Auto_mut: Mutating residue number 243 from chain A (isoleucine) into lysine           (00:06:28)
[INFO]       Auto_mut: Mutating residue number 396 from chain A (leucine) into lysine              (00:06:36)
[INFO]       Auto_mut: Mutating residue number 243 from chain A (isoleucine) into aspartic acid    (00:08:41)
[INFO]       Auto_mut: Mutating residue number 386 from chain A (valine) into glutamic acid        (00:08:50)
[INFO]       Auto_mut: Mutating residue number 386 from chain A (valine) into aspartic acid        (00:09:03)
[INFO]       Auto_mut: Mutating residue number 243 from chain A (isoleucine) into arginine         (00:10:46)
[INFO]       Auto_mut: Mutating residue number 386 from chain A (valine) into lysine               (00:10:59)
[INFO]       Auto_mut: Mutating residue number 386 from chain A (valine) into arginine             (00:11:13)
[INFO]       Auto_mut: Mutating residue number 221 from chain A (leucine) into glutamic acid       (00:13:02)
[INFO]       Auto_mut: Mutating residue number 221 from chain A (leucine) into aspartic acid       (00:13:23)
[INFO]       Auto_mut: Mutating residue number 395 from chain A (methionine) into glutamic acid    (00:13:26)
[INFO]       Auto_mut: Mutating residue number 221 from chain A (leucine) into lysine              (00:15:12)
[INFO]       Auto_mut: Mutating residue number 221 from chain A (leucine) into arginine            (00:15:25)
[INFO]       Auto_mut: Mutating residue number 395 from chain A (methionine) into lysine           (00:15:41)
[INFO]       Auto_mut: Mutating residue number 395 from chain A (methionine) into aspartic acid    (00:17:29)
[INFO]       Auto_mut: Mutating residue number 397 from chain A (isoleucine) into glutamic acid    (00:17:43)
[INFO]       Auto_mut: Mutating residue number 397 from chain A (isoleucine) into aspartic acid    (00:18:13)
[INFO]       Auto_mut: Mutating residue number 395 from chain A (methionine) into arginine         (00:19:37)
[INFO]       Auto_mut: Mutating residue number 397 from chain A (isoleucine) into lysine           (00:19:51)
[INFO]       Auto_mut: Mutating residue number 397 from chain A (isoleucine) into arginine         (00:20:23)
[INFO]       Auto_mut: Effect of mutation residue number 396 from chain A (leucine) into glutamic  
                       acid: Energy difference: 0.1009 kcal/mol, Difference in average score from  
                       the base case: -0.0313                                                      (00:22:37)
[INFO]       Auto_mut: Effect of mutation residue number 396 from chain A (leucine) into lysine:   
                       Energy difference: 0.1486 kcal/mol, Difference in average score from the    
                       base case: -0.0282                                                          (00:22:37)
[INFO]       Auto_mut: Effect of mutation residue number 396 from chain A (leucine) into aspartic  
                       acid: Energy difference: 1.1854 kcal/mol, Difference in average score from  
                       the base case: -0.0304                                                      (00:22:37)
[INFO]       Auto_mut: Effect of mutation residue number 396 from chain A (leucine) into arginine: 
                       Energy difference: -0.4898 kcal/mol, Difference in average score from the   
                       base case: -0.0283                                                          (00:22:37)
[INFO]       Auto_mut: Effect of mutation residue number 243 from chain A (isoleucine) into        
                       glutamic acid: Energy difference: 1.4729 kcal/mol, Difference in average    
                       score from the base case: -0.0245                                           (00:22:37)
[INFO]       Auto_mut: Effect of mutation residue number 243 from chain A (isoleucine) into        
                       lysine: Energy difference: 0.4262 kcal/mol, Difference in average score     
                       from the base case: -0.0201                                                 (00:22:37)
[INFO]       Auto_mut: Effect of mutation residue number 243 from chain A (isoleucine) into        
                       aspartic acid: Energy difference: 2.1553 kcal/mol, Difference in average    
                       score from the base case: -0.0271                                           (00:22:37)
[INFO]       Auto_mut: Effect of mutation residue number 243 from chain A (isoleucine) into        
                       arginine: Energy difference: 0.5886 kcal/mol, Difference in average score   
                       from the base case: -0.0223                                                 (00:22:37)
[INFO]       Auto_mut: Effect of mutation residue number 386 from chain A (valine) into glutamic   
                       acid: Energy difference: -0.4793 kcal/mol, Difference in average score from 
                       the base case: -0.0233                                                      (00:22:37)
[INFO]       Auto_mut: Effect of mutation residue number 386 from chain A (valine) into lysine:    
                       Energy difference: -0.6991 kcal/mol, Difference in average score from the   
                       base case: -0.0285                                                          (00:22:37)
[INFO]       Auto_mut: Effect of mutation residue number 386 from chain A (valine) into aspartic   
                       acid: Energy difference: -0.1896 kcal/mol, Difference in average score from 
                       the base case: -0.0264                                                      (00:22:37)
[INFO]       Auto_mut: Effect of mutation residue number 386 from chain A (valine) into arginine:  
                       Energy difference: -0.6005 kcal/mol, Difference in average score from the   
                       base case: -0.0302                                                          (00:22:37)
[INFO]       Auto_mut: Effect of mutation residue number 221 from chain A (leucine) into glutamic  
                       acid: Energy difference: 0.7401 kcal/mol, Difference in average score from  
                       the base case: -0.0266                                                      (00:22:37)
[INFO]       Auto_mut: Effect of mutation residue number 221 from chain A (leucine) into lysine:   
                       Energy difference: 0.4521 kcal/mol, Difference in average score from the    
                       base case: -0.0250                                                          (00:22:37)
[INFO]       Auto_mut: Effect of mutation residue number 221 from chain A (leucine) into aspartic  
                       acid: Energy difference: 1.0779 kcal/mol, Difference in average score from  
                       the base case: -0.0265                                                      (00:22:37)
[INFO]       Auto_mut: Effect of mutation residue number 221 from chain A (leucine) into arginine: 
                       Energy difference: 0.2054 kcal/mol, Difference in average score from the    
                       base case: -0.0292                                                          (00:22:37)
[INFO]       Auto_mut: Effect of mutation residue number 395 from chain A (methionine) into        
                       glutamic acid: Energy difference: 1.5582 kcal/mol, Difference in average    
                       score from the base case: -0.0235                                           (00:22:37)
[INFO]       Auto_mut: Effect of mutation residue number 395 from chain A (methionine) into        
                       lysine: Energy difference: 1.0449 kcal/mol, Difference in average score     
                       from the base case: -0.0148                                                 (00:22:37)
[INFO]       Auto_mut: Effect of mutation residue number 395 from chain A (methionine) into        
                       aspartic acid: Energy difference: 1.3951 kcal/mol, Difference in average    
                       score from the base case: -0.0210                                           (00:22:37)
[INFO]       Auto_mut: Effect of mutation residue number 395 from chain A (methionine) into        
                       arginine: Energy difference: 0.1778 kcal/mol, Difference in average score   
                       from the base case: -0.0149                                                 (00:22:37)
[INFO]       Auto_mut: Effect of mutation residue number 397 from chain A (isoleucine) into        
                       glutamic acid: Energy difference: 3.4147 kcal/mol, Difference in average    
                       score from the base case: -0.0074                                           (00:22:37)
[INFO]       Auto_mut: Effect of mutation residue number 397 from chain A (isoleucine) into        
                       lysine: Energy difference: 1.7191 kcal/mol, Difference in average score     
                       from the base case: -0.0107                                                 (00:22:37)
[INFO]       Auto_mut: Effect of mutation residue number 397 from chain A (isoleucine) into        
                       aspartic acid: Energy difference: 2.8418 kcal/mol, Difference in average    
                       score from the base case: -0.0054                                           (00:22:37)
[INFO]       Auto_mut: Effect of mutation residue number 397 from chain A (isoleucine) into        
                       arginine: Energy difference: 1.8255 kcal/mol, Difference in average score   
                       from the base case: -0.0127                                                 (00:22:37)
[INFO]       Main:     Simulation completed successfully.                                          (00:22:44)
Show buried residues
Minimal score value
-4.063
Maximal score value
1.4738
Average score
-0.8173
Total score value
-332.6371
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 0.5272
2 T A -0.5885
3 D A -1.8802
4 T A -1.4000
5 H A -1.7843
6 T A -1.1324
7 G A -1.0028
8 P A -0.7332
9 T A -0.7402
10 P A -0.9513
11 A A -0.9150
12 D A -1.8204
13 A A -0.9672
14 V A -0.8579
15 P A -0.7012
16 A A -0.6077
17 Y A 0.0000
18 P A 0.0730
19 F A 0.3856
20 S A 0.3191
21 L A 0.6401
22 P A -0.3681
23 H A -1.4215
24 A A -0.9807
25 L A 0.0000
26 D A -2.0671
27 L A -1.2861
28 D A -0.9576
29 P A -1.0115
30 H A -1.1333
31 Y A 0.0000
32 A A -2.1093
33 E A -2.8562
34 L A 0.0000
35 R A 0.0000
36 R A -4.0630
37 D A -3.8971
38 E A -3.5076
39 P A 0.0000
40 V A 0.0000
41 S A -1.0482
42 R A -1.4615
43 V A 0.0000
44 R A -2.2106
45 L A -1.1399
46 P A -0.6061
47 Y A -0.4665
48 G A -1.6004
49 E A -2.3563
50 G A -1.7084
51 T A -1.5431
52 A A 0.0000
53 W A -0.4090
54 L A 0.0000
55 V A 0.0000
56 T A 0.0000
57 R A -1.3902
58 M A 0.0000
59 S A -0.7170
60 D A 0.0000
61 A A 0.0000
62 R A -1.1799
63 I A -0.5870
64 V A 0.0000
65 L A 0.0000
66 G A -1.0575
67 D A -0.8723
68 S A -0.9644
69 R A -1.4882
70 F A 0.0000
71 S A -0.5761
72 T A 0.0000
73 A A -0.8068
74 A A -0.6161
75 A A 0.0000
76 T A -1.5738
77 D A -2.0914
78 P A -1.3933
79 A A -1.4033
80 T A 0.0000
81 P A 0.0000
82 R A -0.7371
83 M A 0.0000
84 Q A 0.0039
85 P A -0.3481
86 T A -0.5491
87 P A -1.1130
88 P A 0.0000
89 E A -2.6175
90 P A -2.1764
91 D A -2.7525
92 G A -1.4864
93 V A -0.6056
94 L A 0.4312
95 A A 0.0000
96 Q A -1.2917
97 D A -1.1054
98 P A -1.4379
99 P A -1.5299
100 D A -2.5284
101 H A 0.0000
102 T A -1.6863
103 R A -2.1868
104 L A 0.0000
105 R A -1.9007
106 R A -2.6455
107 L A 0.0000
108 V A 0.0000
109 G A -1.7760
110 K A -1.9299
111 A A 0.0000
112 F A 0.0000
113 T A -1.4456
114 A A -1.9119
115 R A -2.9680
116 R A -2.5586
117 V A 0.0000
118 E A -3.0287
119 E A -3.3401
120 M A 0.0000
121 R A -2.2161
122 P A -2.0257
123 R A -2.3554
124 V A 0.0000
125 R A -1.9775
126 S A -1.3959
127 L A -1.0404
128 V A 0.0000
129 D A -1.5745
130 S A -1.3098
131 L A -1.1017
132 L A 0.0000
133 D A -2.4481
134 D A -2.5058
135 M A 0.0000
136 V A -0.3709
137 A A -1.0115
138 H A -1.4303
139 G A -0.6960
140 S A -0.2084
141 P A -0.3765
142 A A 0.0000
143 D A -1.2258
144 L A 0.0000
145 V A 0.0000
146 E A -2.0313
147 F A -1.2122
148 L A 0.0000
149 A A 0.0000
150 V A -0.6677
151 P A -0.4174
152 F A 0.0000
153 P A 0.0000
154 V A 0.0000
155 A A -0.3225
156 V A 0.0000
157 I A 0.0000
158 C A 0.0000
159 E A -0.7487
160 L A 0.0000
161 L A 0.0000
162 G A -0.5421
163 V A 0.0000
164 P A -0.2189
165 L A 0.0323
166 E A -1.6748
167 D A -1.4608
168 R A -1.5759
169 D A -2.2744
170 L A -1.4027
171 F A 0.0000
172 R A -1.7583
173 T A -1.1133
174 F A 0.0000
175 S A 0.0000
176 D A -1.3483
177 A A 0.0000
178 M A 0.0338
179 L A 0.0000
180 S A -0.8874
181 S A -1.3520
182 T A -1.1513
183 R A -1.9818
184 L A -0.9960
185 T A -0.8961
186 A A -0.8036
187 A A -1.1367
188 E A -2.0121
189 I A -1.7856
190 Q A -2.7593
191 R A -3.4724
192 V A -1.8948
193 Q A -2.0085
194 Q A -2.5584
195 D A -2.1797
196 F A 0.0000
197 M A -0.3427
198 V A 0.7381
199 Y A 0.1611
200 M A 0.0000
201 D A -0.6092
202 G A -0.5671
203 L A 0.0000
204 V A 0.0000
205 A A -1.7664
206 Q A -2.2828
207 R A -1.8916
208 R A -1.8043
209 D A -2.5474
210 A A -1.4547
211 P A -1.1364
212 T A -1.2930
213 E A -2.0104
214 D A -1.2889
215 L A 0.0000
216 L A 0.0000
217 G A 0.0000
218 A A -0.3273
219 L A 0.0000
220 A A -0.2013
221 L A 1.0682
222 A A 0.0000
223 T A -1.5249
224 D A -2.4324
225 N A -2.5469
226 D A -2.9539
227 D A -2.4044
228 H A -1.6466
229 L A 0.0000
230 T A -1.0111
231 K A -1.4650
232 G A -1.1423
233 E A -1.2971
234 I A 0.0000
235 V A 0.0000
236 H A -1.4807
237 M A 0.0000
238 G A 0.0000
239 V A 0.2344
240 A A 0.4632
241 L A 0.5186
242 L A 0.0000
243 I A 1.2926
244 A A 0.7143
245 G A 0.3332
246 H A 0.0000
247 E A -0.1037
248 T A 0.2108
249 S A 0.0000
250 V A 0.0000
251 N A 0.0000
252 Q A 0.0000
253 I A 0.0000
254 T A 0.0000
255 N A 0.0000
256 L A 0.0000
257 V A 0.0000
258 H A 0.0000
259 L A 0.0000
260 L A 0.0000
261 L A 0.0000
262 T A -0.6556
263 E A -1.8770
264 R A -2.3027
265 K A -2.9004
266 R A -2.0290
267 Y A 0.0000
268 E A -2.8184
269 S A -1.7526
270 L A 0.0000
271 V A -1.2977
272 A A -1.1040
273 D A -1.5477
274 P A -1.2376
275 A A -0.4007
276 L A -0.4535
277 V A 0.0000
278 P A -0.3001
279 A A -0.7276
280 A A 0.0000
281 V A 0.0000
282 E A -0.4980
283 E A 0.0000
284 M A 0.0000
285 L A 0.0000
286 R A 0.0000
287 Y A -0.6771
288 T A 0.0000
289 P A 0.0000
290 L A 0.5733
291 G A 0.6652
292 S A 0.0000
293 A A 0.0000
294 A A 0.3728
295 S A 0.4142
296 F A 0.6050
297 A A 0.0000
298 R A 0.0000
299 V A -0.5288
300 A A 0.0000
301 T A -1.9420
302 E A -3.6181
303 D A -4.0485
304 V A 0.0000
305 E A -2.5786
306 L A 0.0000
307 S A -0.7717
308 T A -0.8428
309 V A -0.6583
310 T A -1.6390
311 V A 0.0000
312 R A -3.4574
313 A A -2.6575
314 G A -1.6275
315 E A -1.4985
316 P A -0.4181
317 C A 0.0000
318 V A 0.0000
319 V A 0.0000
320 H A 0.0000
321 W A 0.2523
322 A A 0.0000
323 S A 0.0000
324 A A 0.0000
325 N A 0.0000
326 R A 0.0000
327 D A 0.0000
328 E A -3.8009
329 E A -3.2259
330 V A -2.0462
331 F A 0.0000
332 D A -3.8903
333 H A -3.6257
334 A A 0.0000
335 D A -3.4803
336 E A -3.3384
337 L A -1.7953
338 D A -2.4666
339 F A 0.0000
340 H A -2.0790
341 R A -2.8652
342 E A -3.2728
343 R A -3.2765
344 N A -2.1545
345 P A -0.9517
346 H A -0.4376
347 I A 0.0000
348 A A 0.1050
349 F A 0.0931
350 G A -0.3298
351 H A -0.8204
352 G A -0.8816
353 A A -0.4528
354 H A -0.1620
355 H A -0.2769
356 C A 0.2061
357 I A 0.1795
358 G A -0.1280
359 A A 0.0000
360 Q A -1.3043
361 L A 0.0000
362 G A -0.4504
363 R A -0.7708
364 L A 0.0000
365 E A 0.0000
366 L A 0.0000
367 Q A -0.5049
368 E A 0.0000
369 A A 0.0000
370 L A 0.0000
371 S A -0.7950
372 A A 0.0000
373 L A 0.0000
374 V A 0.0000
375 R A -2.0086
376 R A -1.3320
377 F A 0.0000
378 P A -0.9721
379 T A -0.6783
380 L A 0.0000
381 D A -0.7479
382 L A 0.0087
383 A A -0.0044
384 E A -0.0254
385 P A 0.4345
386 V A 1.1997
387 A A 0.4008
388 G A -0.1761
389 L A 0.0000
390 K A -2.2782
391 W A -1.7582
392 K A -1.6138
393 Q A -1.4134
394 G A 0.0754
395 M A 0.8997
396 L A 1.4738
397 I A 0.8009
398 R A 0.0000
399 G A 0.0000
400 L A 0.0000
401 E A -3.0000
402 R A -2.4333
403 Q A 0.0000
404 I A -0.4293
405 V A 0.0000
406 S A -0.2519
407 W A 0.1090
Download PDB file
View in 3Dmol
Play the video

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
VK386A -0.6991 -0.0285 View CSV PDB
VR386A -0.6005 -0.0302 View CSV PDB
LR396A -0.4898 -0.0283 View CSV PDB
LE396A 0.1009 -0.0313 View CSV PDB
LR221A 0.2054 -0.0292 View CSV PDB
MR395A 0.1778 -0.0149 View CSV PDB
LK221A 0.4521 -0.025 View CSV PDB
IK243A 0.4262 -0.0201 View CSV PDB
IR243A 0.5886 -0.0223 View CSV PDB
ME395A 1.5582 -0.0235 View CSV PDB
IR397A 1.8255 -0.0127 View CSV PDB
IK397A 1.7191 -0.0107 View CSV PDB
 
Laboratory of Theory of Biopolymers 2018