Project name: 802bc8442324513

Status: done

Started: 2026-03-23 12:01:49
Settings
Chain sequence(s) A: VILHTEERFAVLRAAQHEIRSHQGRVPDDGFYERKLAGAWDRARRSDAYRGVGEFSPARFRELPVTPRESLKKRPLHYAAVPPDRAAKYYETTGTTGTPTPTPRTAEDTIWNTVSVAEAWRPLLAEGARAVVLLPSDIVPVADLVVGVCEYLDVPHIRAYPFATGISDWGRLAAVWRTFRPTAVFAAPGVALQFTRLLAQRGELAETSASVERLMLLGEVNTAPYRRRLGEWWNAEAHDASYGSTETGTLAASCREGRQHLLPAATYFELDTGDGAVPLTGAGDGRLVVTPLNAHARPLLRLDTGDEVSLGGGCPCGSAAPVVTVHGRAADGLLVKGAPLSVRAVEEVVYGVTEATGYLLEVDRAGGYARLLLERGFRADRDGEGTARERVQRSSGELLGLRWDDVVFVNSLPATTKSGASQKSWKRSNIRHLETVR
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                                          (00:05:24)
[INFO]       Auto_mut: Residue number 1 from chain A and a score of 1.868 (valine) selected for    
                       automated muatation                                                         (00:05:26)
[INFO]       Auto_mut: Residue number 166 from chain A and a score of 1.260 (isoleucine) selected  
                       for automated muatation                                                     (00:05:26)
[INFO]       Auto_mut: Residue number 277 from chain A and a score of 1.171 (valine) selected for  
                       automated muatation                                                         (00:05:26)
[INFO]       Auto_mut: Residue number 2 from chain A and a score of 1.152 (isoleucine) selected    
                       for automated muatation                                                     (00:05:26)
[INFO]       Auto_mut: Residue number 334 from chain A and a score of 1.097 (leucine) selected for 
                       automated muatation                                                         (00:05:26)
[INFO]       Auto_mut: Residue number 162 from chain A and a score of 0.767 (phenylalanine)        
                       selected for automated muatation                                            (00:05:26)
[INFO]       Auto_mut: Mutating residue number 1 from chain A (valine) into glutamic acid          (00:05:26)
[INFO]       Auto_mut: Mutating residue number 1 from chain A (valine) into aspartic acid          (00:05:26)
[INFO]       Auto_mut: Mutating residue number 166 from chain A (isoleucine) into glutamic acid    (00:05:26)
[INFO]       Auto_mut: Mutating residue number 1 from chain A (valine) into arginine               (00:07:51)
[INFO]       Auto_mut: Mutating residue number 1 from chain A (valine) into lysine                 (00:07:53)
[INFO]       Auto_mut: Mutating residue number 166 from chain A (isoleucine) into lysine           (00:07:55)
[INFO]       Auto_mut: Mutating residue number 166 from chain A (isoleucine) into aspartic acid    (00:10:18)
[INFO]       Auto_mut: Mutating residue number 277 from chain A (valine) into glutamic acid        (00:10:29)
[INFO]       Auto_mut: Mutating residue number 277 from chain A (valine) into aspartic acid        (00:10:36)
[INFO]       Auto_mut: Mutating residue number 166 from chain A (isoleucine) into arginine         (00:12:38)
[INFO]       Auto_mut: Mutating residue number 277 from chain A (valine) into lysine               (00:12:54)
[INFO]       Auto_mut: Mutating residue number 277 from chain A (valine) into arginine             (00:13:00)
[INFO]       Auto_mut: Mutating residue number 2 from chain A (isoleucine) into glutamic acid      (00:15:02)
[INFO]       Auto_mut: Mutating residue number 2 from chain A (isoleucine) into aspartic acid      (00:15:32)
[INFO]       Auto_mut: Mutating residue number 334 from chain A (leucine) into glutamic acid       (00:15:35)
[INFO]       Auto_mut: Mutating residue number 2 from chain A (isoleucine) into lysine             (00:17:41)
[INFO]       Auto_mut: Mutating residue number 334 from chain A (leucine) into lysine              (00:18:01)
[INFO]       Auto_mut: Mutating residue number 2 from chain A (isoleucine) into arginine           (00:18:08)
[INFO]       Auto_mut: Mutating residue number 334 from chain A (leucine) into aspartic acid       (00:20:13)
[INFO]       Auto_mut: Mutating residue number 162 from chain A (phenylalanine) into glutamic acid 
                       Mutating residue number 162 from chain A (phenylalanine) into glutamic acid (00:20:34)
[INFO]       Auto_mut: Mutating residue number 162 from chain A (phenylalanine) into aspartic acid 
                       Mutating residue number 162 from chain A (phenylalanine) into aspartic acid (00:20:55)
[INFO]       Auto_mut: Mutating residue number 334 from chain A (leucine) into arginine            (00:22:38)
[INFO]       Auto_mut: Mutating residue number 162 from chain A (phenylalanine) into lysine        (00:23:11)
[INFO]       Auto_mut: Mutating residue number 162 from chain A (phenylalanine) into arginine      (00:23:25)
[INFO]       Auto_mut: Effect of mutation residue number 1 from chain A (valine) into glutamic     
                       acid: Energy difference: 0.0808 kcal/mol, Difference in average score from  
                       the base case: -0.0221                                                      (00:26:12)
[INFO]       Auto_mut: Effect of mutation residue number 1 from chain A (valine) into lysine:      
                       Energy difference: -0.2081 kcal/mol, Difference in average score from the   
                       base case: -0.0252                                                          (00:26:12)
[INFO]       Auto_mut: Effect of mutation residue number 1 from chain A (valine) into aspartic     
                       acid: Energy difference: 0.1388 kcal/mol, Difference in average score from  
                       the base case: -0.0240                                                      (00:26:12)
[INFO]       Auto_mut: Effect of mutation residue number 1 from chain A (valine) into arginine:    
                       Energy difference: -0.3828 kcal/mol, Difference in average score from the   
                       base case: -0.0279                                                          (00:26:12)
[INFO]       Auto_mut: Effect of mutation residue number 166 from chain A (isoleucine) into        
                       glutamic acid: Energy difference: -0.3025 kcal/mol, Difference in average   
                       score from the base case: -0.0297                                           (00:26:12)
[INFO]       Auto_mut: Effect of mutation residue number 166 from chain A (isoleucine) into        
                       lysine: Energy difference: -0.3056 kcal/mol, Difference in average score    
                       from the base case: -0.0339                                                 (00:26:12)
[INFO]       Auto_mut: Effect of mutation residue number 166 from chain A (isoleucine) into        
                       aspartic acid: Energy difference: -0.2066 kcal/mol, Difference in average   
                       score from the base case: -0.0347                                           (00:26:12)
[INFO]       Auto_mut: Effect of mutation residue number 166 from chain A (isoleucine) into        
                       arginine: Energy difference: -0.2916 kcal/mol, Difference in average score  
                       from the base case: -0.0296                                                 (00:26:12)
[INFO]       Auto_mut: Effect of mutation residue number 277 from chain A (valine) into glutamic   
                       acid: Energy difference: 0.2877 kcal/mol, Difference in average score from  
                       the base case: -0.0339                                                      (00:26:12)
[INFO]       Auto_mut: Effect of mutation residue number 277 from chain A (valine) into lysine:    
                       Energy difference: -0.6485 kcal/mol, Difference in average score from the   
                       base case: -0.0264                                                          (00:26:12)
[INFO]       Auto_mut: Effect of mutation residue number 277 from chain A (valine) into aspartic   
                       acid: Energy difference: 0.2968 kcal/mol, Difference in average score from  
                       the base case: -0.0332                                                      (00:26:12)
[INFO]       Auto_mut: Effect of mutation residue number 277 from chain A (valine) into arginine:  
                       Energy difference: -0.4572 kcal/mol, Difference in average score from the   
                       base case: -0.0263                                                          (00:26:12)
[INFO]       Auto_mut: Effect of mutation residue number 2 from chain A (isoleucine) into glutamic 
                       acid: Energy difference: 1.7189 kcal/mol, Difference in average score from  
                       the base case: -0.0155                                                      (00:26:12)
[INFO]       Auto_mut: Effect of mutation residue number 2 from chain A (isoleucine) into lysine:  
                       Energy difference: 1.3038 kcal/mol, Difference in average score from the    
                       base case: -0.0121                                                          (00:26:12)
[INFO]       Auto_mut: Effect of mutation residue number 2 from chain A (isoleucine) into aspartic 
                       acid: Energy difference: 1.9231 kcal/mol, Difference in average score from  
                       the base case: -0.0195                                                      (00:26:12)
[INFO]       Auto_mut: Effect of mutation residue number 2 from chain A (isoleucine) into          
                       arginine: Energy difference: 0.1519 kcal/mol, Difference in average score   
                       from the base case: -0.0100                                                 (00:26:12)
[INFO]       Auto_mut: Effect of mutation residue number 334 from chain A (leucine) into glutamic  
                       acid: Energy difference: 0.4255 kcal/mol, Difference in average score from  
                       the base case: -0.0306                                                      (00:26:12)
[INFO]       Auto_mut: Effect of mutation residue number 334 from chain A (leucine) into lysine:   
                       Energy difference: 0.0915 kcal/mol, Difference in average score from the    
                       base case: -0.0301                                                          (00:26:12)
[INFO]       Auto_mut: Effect of mutation residue number 334 from chain A (leucine) into aspartic  
                       acid: Energy difference: 0.3869 kcal/mol, Difference in average score from  
                       the base case: -0.0311                                                      (00:26:12)
[INFO]       Auto_mut: Effect of mutation residue number 334 from chain A (leucine) into arginine: 
                       Energy difference: 0.4273 kcal/mol, Difference in average score from the    
                       base case: -0.0308                                                          (00:26:12)
[INFO]       Auto_mut: Effect of mutation residue number 162 from chain A (phenylalanine) into     
                       glutamic acid: Energy difference: 1.4227 kcal/mol, Difference in average    
                       score from the base case: -0.0234                                           (00:26:12)
[INFO]       Auto_mut: Effect of mutation residue number 162 from chain A (phenylalanine) into     
                       lysine: Energy difference: 1.2414 kcal/mol, Difference in average score     
                       from the base case: -0.0216                                                 (00:26:12)
[INFO]       Auto_mut: Effect of mutation residue number 162 from chain A (phenylalanine) into     
                       aspartic acid: Energy difference: 1.9828 kcal/mol, Difference in average    
                       score from the base case: -0.0269                                           (00:26:12)
[INFO]       Auto_mut: Effect of mutation residue number 162 from chain A (phenylalanine) into     
                       arginine: Energy difference: 0.9211 kcal/mol, Difference in average score   
                       from the base case: -0.0166                                                 (00:26:12)
[INFO]       Main:     Simulation completed successfully.                                          (00:26:20)
Show buried residues
Minimal score value
-3.9631
Maximal score value
1.8682
Average score
-0.8752
Total score value
-382.4581
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 V A 1.8682
2 I A 1.1523
3 L A 0.3607
4 H A -0.8121
5 T A -1.5069
6 E A -2.5755
7 E A -2.6329
8 R A -1.6360
9 F A -0.7023
10 A A -1.0686
11 V A -0.7848
12 L A -0.9416
13 R A -1.7961
14 A A -1.1046
15 A A 0.0000
16 Q A -1.9133
17 H A -2.4083
18 E A -2.0896
19 I A 0.0000
20 R A -2.9300
21 S A -2.0348
22 H A -1.8358
23 Q A -1.9246
24 G A -1.3030
25 R A -1.5336
26 V A -0.1888
27 P A 0.0000
28 D A -2.6970
29 D A -3.1755
30 G A -2.4178
31 F A -1.9701
32 Y A 0.0000
33 E A -2.9680
34 R A -2.8566
35 K A -1.9608
36 L A 0.0000
37 A A -1.7933
38 G A -1.5352
39 A A 0.0000
40 W A 0.0000
41 D A -2.8105
42 R A -1.8404
43 A A 0.0000
44 R A -3.1108
45 R A -2.4936
46 S A 0.0000
47 D A -2.8774
48 A A -1.9912
49 Y A 0.0000
50 R A -3.3493
51 G A -1.9979
52 V A -1.3711
53 G A -1.7497
54 E A -2.2507
55 F A -1.3683
56 S A -1.2658
57 P A -1.3578
58 A A -1.3466
59 R A -2.2766
60 F A 0.0000
61 R A -2.2015
62 E A -2.7471
63 L A -1.3804
64 P A -0.8026
65 V A -0.2105
66 T A 0.0000
67 P A -0.9473
68 R A -1.7159
69 E A -2.9866
70 S A -2.4059
71 L A 0.0000
72 K A -2.7767
73 K A -3.4145
74 R A -3.0883
75 P A 0.0000
76 L A -0.7467
77 H A -1.7679
78 Y A 0.0000
79 A A -0.7480
80 A A -0.9812
81 V A 0.0000
82 P A -1.1489
83 P A -1.3993
84 D A -2.7031
85 R A -2.7716
86 A A -1.5331
87 A A -0.7828
88 K A -0.4435
89 Y A -0.0439
90 Y A 0.0000
91 E A -0.0158
92 T A -0.2742
93 T A -0.4700
94 G A -0.7976
95 T A -1.1783
96 T A -0.8769
97 G A -0.6576
98 T A -0.7928
99 P A -0.6966
100 T A 0.0000
101 P A -0.0849
102 T A 0.0000
103 P A 0.0000
104 R A -0.5468
105 T A -0.5714
106 A A -0.0538
107 E A -0.6662
108 D A 0.0000
109 T A -0.3088
110 I A 0.0000
111 W A 0.0000
112 N A -0.3233
113 T A -0.3358
114 V A 0.0000
115 S A 0.0000
116 V A 0.0000
117 A A 0.0000
118 E A 0.0000
119 A A -0.9301
120 W A 0.0000
121 R A -1.6437
122 P A -1.3160
123 L A 0.0000
124 L A 0.0000
125 A A -1.3511
126 E A -2.4580
127 G A -1.6847
128 A A -1.5234
129 R A -1.6146
130 A A 0.0000
131 V A 0.0000
132 V A 0.0000
133 L A 0.0000
134 L A 0.0000
135 P A -0.4005
136 S A -0.7401
137 D A -1.0762
138 I A 0.5642
139 V A 0.2477
140 P A 0.0622
141 V A 0.1240
142 A A 0.0000
143 D A -0.3947
144 L A -0.0515
145 V A 0.0000
146 V A -0.6193
147 G A -0.5292
148 V A 0.0000
149 C A 0.0000
150 E A -2.3317
151 Y A -1.1254
152 L A -1.6373
153 D A -2.7311
154 V A 0.0000
155 P A -1.1620
156 H A -1.1338
157 I A -0.5749
158 R A -1.6540
159 A A 0.0000
160 Y A -0.1297
161 P A 0.0000
162 F A 0.7670
163 A A 0.4246
164 T A 0.2848
165 G A 0.0629
166 I A 1.2600
167 S A -0.4075
168 D A -1.4925
169 W A -0.9227
170 G A -1.5755
171 R A -2.0515
172 L A 0.0000
173 A A -1.2250
174 A A -0.6956
175 V A -0.3324
176 W A 0.0000
177 R A -0.9315
178 T A -0.4409
179 F A -0.6115
180 R A -1.7492
181 P A 0.0000
182 T A -1.3249
183 A A 0.0000
184 V A 0.0000
185 F A 0.0000
186 A A 0.0000
187 A A 0.0000
188 P A 0.0000
189 G A -0.3713
190 V A 0.0000
191 A A 0.0000
192 L A 0.0000
193 Q A -0.3139
194 F A 0.0000
195 T A 0.0000
196 R A -0.9963
197 L A -0.8810
198 L A 0.0000
199 A A -1.6413
200 Q A -2.4035
201 R A -2.7800
202 G A -2.2073
203 E A -2.0507
204 L A -1.4134
205 A A -1.1832
206 E A -2.0180
207 T A 0.0000
208 S A 0.0000
209 A A -1.2702
210 S A -1.4937
211 V A 0.0000
212 E A -2.6424
213 R A -1.9483
214 L A 0.0000
215 M A 0.0000
216 L A 0.0000
217 L A 0.0000
218 G A -0.6677
219 E A -0.5859
220 V A 0.1844
221 N A 0.0000
222 T A 0.0000
223 A A -0.9761
224 P A -1.1178
225 Y A 0.0000
226 R A -1.8240
227 R A -3.0696
228 R A -2.3509
229 L A 0.0000
230 G A -3.0160
231 E A -3.2098
232 W A 0.0000
233 W A 0.0000
234 N A -2.8640
235 A A -2.8901
236 E A -3.4502
237 A A -2.1116
238 H A 0.0000
239 D A 0.0000
240 A A 0.0000
241 S A -0.1778
242 Y A -0.0528
243 G A -0.3732
244 S A -0.3373
245 T A -0.2569
246 E A -0.4108
247 T A 0.0000
248 G A -0.2459
249 T A 0.0000
250 L A 0.0000
251 A A 0.0000
252 A A 0.0000
253 S A 0.0000
254 C A -1.6862
255 R A -2.8723
256 E A -2.3827
257 G A -1.9458
258 R A -1.7220
259 Q A 0.0000
260 H A 0.0000
261 L A 0.0000
262 L A 0.0188
263 P A 0.0000
264 A A 0.0000
265 A A -0.1088
266 T A 0.0000
267 Y A 0.0000
268 F A 0.0000
269 E A 0.0000
270 L A 0.0000
271 D A -1.0341
272 T A -1.4114
273 G A -1.6083
274 D A -1.9529
275 G A -0.9478
276 A A -0.1042
277 V A 1.1710
278 P A 0.6385
279 L A 0.6265
280 T A 0.2509
281 G A -0.5812
282 A A -0.6457
283 G A -1.2211
284 D A -2.2794
285 G A -1.8605
286 R A -1.8549
287 L A 0.0000
288 V A 0.0000
289 V A 0.0000
290 T A 0.0000
291 P A 0.0000
292 L A 0.0000
293 N A 0.0000
294 A A 0.0000
295 H A -0.6767
296 A A 0.0000
297 R A 0.0000
298 P A 0.0000
299 L A 0.0000
300 L A 0.0000
301 R A 0.0000
302 L A 0.0000
303 D A -0.6778
304 T A 0.0000
305 G A -1.1077
306 D A -1.1802
307 E A -1.9066
308 V A 0.0000
309 S A -1.2126
310 L A 0.0000
311 G A -0.7309
312 G A -0.8526
313 G A -0.8005
314 C A 0.0000
315 P A -0.9963
316 C A -0.9870
317 G A -0.8174
318 S A -0.7133
319 A A -0.6151
320 A A 0.0000
321 P A -0.3535
322 V A -0.3487
323 V A 0.0000
324 T A -0.6583
325 V A 0.0000
326 H A -1.0143
327 G A -0.9543
328 R A -1.1915
329 A A -0.7946
330 A A -0.4268
331 D A -0.8306
332 G A -0.2166
333 L A 0.4850
334 L A 1.0972
335 V A 0.0000
336 K A -1.2333
337 G A -0.6329
338 A A 0.0000
339 P A 0.0830
340 L A 0.0000
341 S A -0.3398
342 V A -0.2529
343 R A -0.4620
344 A A -0.3288
345 V A 0.0000
346 E A 0.0000
347 E A -0.9118
348 V A 0.0000
349 V A 0.0000
350 Y A 0.0000
351 G A -0.9436
352 V A -1.0476
353 T A 0.0000
354 E A -0.7571
355 A A 0.0000
356 T A 0.0000
357 G A -0.2168
358 Y A 0.0000
359 L A 0.0000
360 L A 0.0000
361 E A 0.0000
362 V A 0.0000
363 D A -1.8112
364 R A -2.5429
365 A A -1.0892
366 G A -0.9344
367 G A -0.9790
368 Y A -1.0627
369 A A 0.0000
370 R A -1.1426
371 L A 0.0000
372 L A 0.0000
373 L A 0.0000
374 E A 0.0000
375 R A -1.2897
376 G A -1.2726
377 F A -1.1060
378 R A -2.4427
379 A A -2.5075
380 D A -3.7413
381 R A -3.9631
382 D A -3.5177
383 G A -2.4833
384 E A -2.6114
385 G A -2.1225
386 T A -1.9785
387 A A -2.3000
388 R A -2.8289
389 E A -3.8094
390 R A -3.7945
391 V A 0.0000
392 Q A -3.5761
393 R A -3.9554
394 S A -2.6933
395 S A 0.0000
396 G A -2.5358
397 E A -2.3378
398 L A -0.5342
399 L A 0.0000
400 G A -1.6503
401 L A 0.0000
402 R A -3.1028
403 W A 0.0000
404 D A -1.9064
405 D A -1.6054
406 V A 0.0000
407 V A -0.0506
408 F A -0.3577
409 V A -0.2540
410 N A -1.1959
411 S A -0.8142
412 L A 0.0000
413 P A -0.2336
414 A A -0.1649
415 T A -0.4887
416 T A -0.5301
417 K A -0.3763
418 S A -0.4389
419 G A -0.8402
420 A A -0.6220
421 S A -0.6823
422 Q A -1.5850
423 K A -2.1381
424 S A -1.7973
425 W A -1.2739
426 K A -2.0372
427 R A -2.5685
428 S A 0.0000
429 N A 0.0000
430 I A 0.0000
431 R A -2.2354
432 H A -2.2352
433 L A -1.7567
434 E A -2.4214
435 T A -1.2262
436 V A -0.5889
437 R A -1.5105
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
VK277A -0.6485 -0.0264 View CSV PDB
IK166A -0.3056 -0.0339 View CSV PDB
VR277A -0.4572 -0.0263 View CSV PDB
VR1A -0.3828 -0.0279 View CSV PDB
ID166A -0.2066 -0.0347 View CSV PDB
VK1A -0.2081 -0.0252 View CSV PDB
LK334A 0.0915 -0.0301 View CSV PDB
LD334A 0.3869 -0.0311 View CSV PDB
IR2A 0.1519 -0.01 View CSV PDB
FR162A 0.9211 -0.0166 View CSV PDB
FK162A 1.2414 -0.0216 View CSV PDB
ID2A 1.9231 -0.0195 View CSV PDB
 
Laboratory of Theory of Biopolymers 2018