Project name: stal

Status: done

Started: 2026-07-24 11:45:44
Settings
Chain sequence(s) A: MSEALVVDLYATLPGEVRGRIDALGREHWRRAHAGVPRLADSWCPTRPLMLGAEAYELVGAVADRAAALALDACLRRVTTAGELLAALSMPREQFPLLDPAEPLGPQLLTSLRADVMVERGVPKVVELNIDGAIGGAIEADLIAGQFHELYAGPAPAGESPSGSPLRTPPSAVDAFFTELVSFLGLADGSTLVVPVFREDGLDYLADLDDFISFLAPMGVRGKAHGITVVGYPLDRLTLDDRQRLRAGEQVAHGVFRLFLPVEQAGPGLDALGGALRAGTTRMYTPEATSPVSDKRVLAWLWEDLELLAPADRDFVRRHVPHTVIAGAGALGEDRTSLVIKPGDGYGGAGVTMGRSATEEEWRELVLRAADQGDHVLQRVVDGDLVTLEFAHETTGEIRSAAVPCVLGPMMYGRALSGVYVRHATPKPGELINTHQGAASNSVLIVESPTVRQ
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                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:03:44)
[INFO]       Auto_mut: Residue number 324 from chain A and a score of 1.207 (valine) selected for  
                       automated muatation                                                         (00:03:47)
[INFO]       Auto_mut: Residue number 7 from chain A and a score of 0.972 (valine) selected for    
                       automated muatation                                                         (00:03:47)
[INFO]       Auto_mut: Residue number 325 from chain A and a score of 0.972 (isoleucine) selected  
                       for automated muatation                                                     (00:03:47)
[INFO]       Auto_mut: Residue number 220 from chain A and a score of 0.862 (valine) selected for  
                       automated muatation                                                         (00:03:47)
[INFO]       Auto_mut: Residue number 385 from chain A and a score of 0.732 (leucine) selected for 
                       automated muatation                                                         (00:03:47)
[INFO]       Auto_mut: Residue number 346 from chain A and a score of 0.651 (tyrosine) selected    
                       for automated muatation                                                     (00:03:47)
[INFO]       Auto_mut: Mutating residue number 324 from chain A (valine) into glutamic acid        (00:03:47)
[INFO]       Auto_mut: Mutating residue number 7 from chain A (valine) into glutamic acid          (00:03:47)
[INFO]       Auto_mut: Mutating residue number 324 from chain A (valine) into aspartic acid        (00:03:47)
[INFO]       Auto_mut: Mutating residue number 324 from chain A (valine) into arginine             (00:05:29)
[INFO]       Auto_mut: Mutating residue number 324 from chain A (valine) into lysine               (00:05:34)
[INFO]       Auto_mut: Mutating residue number 7 from chain A (valine) into lysine                 (00:05:36)
[INFO]       Auto_mut: Mutating residue number 7 from chain A (valine) into aspartic acid          (00:07:16)
[INFO]       Auto_mut: Mutating residue number 325 from chain A (isoleucine) into glutamic acid    (00:07:50)
[INFO]       Auto_mut: Mutating residue number 325 from chain A (isoleucine) into aspartic acid    (00:07:56)
[INFO]       Auto_mut: Mutating residue number 7 from chain A (valine) into arginine               (00:09:08)
[INFO]       Auto_mut: Mutating residue number 325 from chain A (isoleucine) into lysine           (00:09:35)
[INFO]       Auto_mut: Mutating residue number 325 from chain A (isoleucine) into arginine         (00:09:39)
[INFO]       Auto_mut: Mutating residue number 220 from chain A (valine) into glutamic acid        (00:11:03)
[INFO]       Auto_mut: Mutating residue number 220 from chain A (valine) into aspartic acid        (00:11:28)
[INFO]       Auto_mut: Mutating residue number 385 from chain A (leucine) into glutamic acid       (00:11:32)
[INFO]       Auto_mut: Mutating residue number 220 from chain A (valine) into lysine               (00:12:45)
[INFO]       Auto_mut: Mutating residue number 220 from chain A (valine) into arginine             (00:13:10)
[INFO]       Auto_mut: Mutating residue number 385 from chain A (leucine) into lysine              (00:13:17)
[INFO]       Auto_mut: Mutating residue number 385 from chain A (leucine) into aspartic acid       (00:14:44)
[INFO]       Auto_mut: Mutating residue number 346 from chain A (tyrosine) into glutamic acid      (00:14:59)
[INFO]       Auto_mut: Mutating residue number 346 from chain A (tyrosine) into aspartic acid      (00:15:10)
[INFO]       Auto_mut: Mutating residue number 385 from chain A (leucine) into arginine            (00:16:25)
[INFO]       Auto_mut: Mutating residue number 346 from chain A (tyrosine) into lysine             (00:17:00)
[INFO]       Auto_mut: Mutating residue number 346 from chain A (tyrosine) into arginine           (00:17:19)
[INFO]       Auto_mut: Effect of mutation residue number 324 from chain A (valine) into glutamic   
                       acid: Energy difference: 0.9393 kcal/mol, Difference in average score from  
                       the base case: 0.0025                                                       (00:19:51)
[INFO]       Auto_mut: Effect of mutation residue number 324 from chain A (valine) into lysine:    
                       Energy difference: -0.3221 kcal/mol, Difference in average score from the   
                       base case: 0.0064                                                           (00:19:51)
[INFO]       Auto_mut: Effect of mutation residue number 324 from chain A (valine) into aspartic   
                       acid: Energy difference: 1.4846 kcal/mol, Difference in average score from  
                       the base case: -0.0007                                                      (00:19:51)
[INFO]       Auto_mut: Effect of mutation residue number 324 from chain A (valine) into arginine:  
                       Energy difference: -0.1197 kcal/mol, Difference in average score from the   
                       base case: 0.0015                                                           (00:19:51)
[INFO]       Auto_mut: Effect of mutation residue number 7 from chain A (valine) into glutamic     
                       acid: Energy difference: 0.4087 kcal/mol, Difference in average score from  
                       the base case: -0.0009                                                      (00:19:51)
[INFO]       Auto_mut: Effect of mutation residue number 7 from chain A (valine) into lysine:      
                       Energy difference: -0.3492 kcal/mol, Difference in average score from the   
                       base case: 0.0097                                                           (00:19:51)
[INFO]       Auto_mut: Effect of mutation residue number 7 from chain A (valine) into aspartic     
                       acid: Energy difference: 0.7668 kcal/mol, Difference in average score from  
                       the base case: 0.0039                                                       (00:19:51)
[INFO]       Auto_mut: Effect of mutation residue number 7 from chain A (valine) into arginine:    
                       Energy difference: -0.3999 kcal/mol, Difference in average score from the   
                       base case: -0.0044                                                          (00:19:51)
[INFO]       Auto_mut: Effect of mutation residue number 325 from chain A (isoleucine) into        
                       glutamic acid: Energy difference: 0.4256 kcal/mol, Difference in average    
                       score from the base case: 0.0074                                            (00:19:51)
[INFO]       Auto_mut: Effect of mutation residue number 325 from chain A (isoleucine) into        
                       lysine: Energy difference: 0.8656 kcal/mol, Difference in average score     
                       from the base case: 0.0083                                                  (00:19:51)
[INFO]       Auto_mut: Effect of mutation residue number 325 from chain A (isoleucine) into        
                       aspartic acid: Energy difference: 2.2339 kcal/mol, Difference in average    
                       score from the base case: -0.0018                                           (00:19:51)
[INFO]       Auto_mut: Effect of mutation residue number 325 from chain A (isoleucine) into        
                       arginine: Energy difference: 0.5764 kcal/mol, Difference in average score   
                       from the base case: 0.0072                                                  (00:19:51)
[INFO]       Auto_mut: Effect of mutation residue number 220 from chain A (valine) into glutamic   
                       acid: Energy difference: -0.6043 kcal/mol, Difference in average score from 
                       the base case: -0.0097                                                      (00:19:51)
[INFO]       Auto_mut: Effect of mutation residue number 220 from chain A (valine) into lysine:    
                       Energy difference: -0.5196 kcal/mol, Difference in average score from the   
                       base case: -0.0086                                                          (00:19:51)
[INFO]       Auto_mut: Effect of mutation residue number 220 from chain A (valine) into aspartic   
                       acid: Energy difference: -0.3292 kcal/mol, Difference in average score from 
                       the base case: -0.0084                                                      (00:19:51)
[INFO]       Auto_mut: Effect of mutation residue number 220 from chain A (valine) into arginine:  
                       Energy difference: -0.4363 kcal/mol, Difference in average score from the   
                       base case: -0.0111                                                          (00:19:51)
[INFO]       Auto_mut: Effect of mutation residue number 385 from chain A (leucine) into glutamic  
                       acid: Energy difference: 0.6541 kcal/mol, Difference in average score from  
                       the base case: -0.0083                                                      (00:19:51)
[INFO]       Auto_mut: Effect of mutation residue number 385 from chain A (leucine) into lysine:   
                       Energy difference: 0.1895 kcal/mol, Difference in average score from the    
                       base case: -0.0071                                                          (00:19:51)
[INFO]       Auto_mut: Effect of mutation residue number 385 from chain A (leucine) into aspartic  
                       acid: Energy difference: 1.2869 kcal/mol, Difference in average score from  
                       the base case: -0.0079                                                      (00:19:51)
[INFO]       Auto_mut: Effect of mutation residue number 385 from chain A (leucine) into arginine: 
                       Energy difference: 0.2597 kcal/mol, Difference in average score from the    
                       base case: -0.0083                                                          (00:19:51)
[INFO]       Auto_mut: Effect of mutation residue number 346 from chain A (tyrosine) into glutamic 
                       acid: Energy difference: 0.3410 kcal/mol, Difference in average score from  
                       the base case: -0.0167                                                      (00:19:51)
[INFO]       Auto_mut: Effect of mutation residue number 346 from chain A (tyrosine) into lysine:  
                       Energy difference: -0.1322 kcal/mol, Difference in average score from the   
                       base case: -0.0243                                                          (00:19:51)
[INFO]       Auto_mut: Effect of mutation residue number 346 from chain A (tyrosine) into aspartic 
                       acid: Energy difference: 0.5814 kcal/mol, Difference in average score from  
                       the base case: -0.0140                                                      (00:19:51)
[INFO]       Auto_mut: Effect of mutation residue number 346 from chain A (tyrosine) into          
                       arginine: Energy difference: -1.7665 kcal/mol, Difference in average score  
                       from the base case: 0.0000                                                  (00:19:51)
[INFO]       Main:     Simulation completed successfully.                                          (00:20:00)
Show buried residues
Minimal score value
-4.5256
Maximal score value
1.2069
Average score
-0.7415
Total score value
-335.9181
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 0.5321
2 S A -0.9110
3 E A -1.5814
4 A A -0.7505
5 L A 0.3150
6 V A 0.0000
7 V A 0.9717
8 D A 0.4459
9 L A 0.4667
10 Y A 0.2053
11 A A 0.0174
12 T A -0.1295
13 L A 0.0000
14 P A -0.9984
15 G A -1.7039
16 E A -2.5682
17 V A -1.5102
18 R A -1.7859
19 G A -2.0362
20 R A -2.3119
21 I A 0.0000
22 D A -1.8365
23 A A -1.6242
24 L A -1.4652
25 G A 0.0000
26 R A -2.6726
27 E A -2.9431
28 H A -2.2668
29 W A 0.0000
30 R A -2.4834
31 R A -1.9729
32 A A 0.0000
33 H A 0.0000
34 A A -0.8829
35 G A -0.6848
36 V A 0.0000
37 P A -0.1257
38 R A -0.5660
39 L A 0.3237
40 A A -0.3476
41 D A -1.6397
42 S A -0.9531
43 W A 0.0000
44 C A 0.0000
45 P A 0.0000
46 T A 0.0000
47 R A 0.0000
48 P A 0.0000
49 L A 0.0000
50 M A 0.0000
51 L A 0.0000
52 G A 0.0000
53 A A -1.7189
54 E A -2.6225
55 A A 0.0000
56 Y A 0.0000
57 E A -2.4093
58 L A 0.0000
59 V A 0.0000
60 G A 0.0000
61 A A -0.7601
62 V A 0.0000
63 A A 0.0000
64 D A -0.9717
65 R A -1.2287
66 A A 0.0000
67 A A 0.0000
68 A A -0.8891
69 L A 0.0000
70 A A 0.0000
71 L A 0.0000
72 D A -1.1856
73 A A 0.0000
74 C A 0.0000
75 L A -0.2116
76 R A -0.6827
77 R A -0.8054
78 V A -0.4541
79 T A -0.3466
80 T A -0.8300
81 A A 0.0000
82 G A -1.2429
83 E A -1.2123
84 L A 0.0000
85 L A 0.0000
86 A A -0.4959
87 A A -0.3232
88 L A 0.0000
89 S A -0.6209
90 M A -0.9906
91 P A -1.3967
92 R A -1.9822
93 E A -2.4753
94 Q A -1.8351
95 F A 0.0000
96 P A -1.2468
97 L A 0.0000
98 L A 0.0000
99 D A -2.3581
100 P A -1.5485
101 A A -1.0913
102 E A -1.3574
103 P A -0.8482
104 L A 0.0000
105 G A 0.0000
106 P A -0.8242
107 Q A -0.7622
108 L A 0.0000
109 L A 0.0000
110 T A 0.0000
111 S A 0.0000
112 L A 0.0000
113 R A -0.3977
114 A A 0.0000
115 D A 0.0000
116 V A 0.0000
117 M A -0.3103
118 V A 0.0000
119 E A 0.0000
120 R A -1.7981
121 G A 0.0000
122 V A -0.4793
123 P A 0.0000
124 K A -0.6334
125 V A 0.0000
126 V A -0.1361
127 E A -0.1184
128 L A 0.0000
129 N A -0.3391
130 I A 0.0000
131 D A 0.0000
132 G A 0.0000
133 A A 0.0317
134 I A 0.0000
135 G A -0.4747
136 G A 0.0000
137 A A -0.1771
138 I A 0.0337
139 E A -0.1977
140 A A 0.0000
141 D A -0.2716
142 L A 0.1211
143 I A 0.0000
144 A A 0.0000
145 G A -0.8249
146 Q A -0.9829
147 F A 0.0000
148 H A -1.2713
149 E A -2.0991
150 L A -1.0346
151 Y A 0.0000
152 A A -1.0463
153 G A -0.7414
154 P A -0.6592
155 A A -1.1232
156 P A -0.9998
157 A A -0.8723
158 G A -1.4450
159 E A -2.2850
160 S A -1.4379
161 P A -1.3665
162 S A -0.9643
163 G A -0.7174
164 S A -0.8473
165 P A -0.9464
166 L A 0.0000
167 R A -1.4489
168 T A -0.8229
169 P A 0.0000
170 P A -0.3884
171 S A -0.3488
172 A A 0.0000
173 V A 0.0000
174 D A -0.9629
175 A A -0.4867
176 F A 0.0000
177 F A 0.0000
178 T A -0.5366
179 E A -0.6029
180 L A 0.0000
181 V A -0.0496
182 S A -0.2341
183 F A -0.2773
184 L A 0.0000
185 G A -0.6634
186 L A -0.8527
187 A A -1.1740
188 D A -2.3847
189 G A -1.7157
190 S A 0.0000
191 T A 0.0000
192 L A 0.0000
193 V A 0.0000
194 V A 0.0000
195 P A 0.0000
196 V A 0.0000
197 F A -1.3353
198 R A -3.1252
199 E A -2.7753
200 D A -3.1554
201 G A -2.0835
202 L A -1.4893
203 D A -2.6402
204 Y A -0.9310
205 L A 0.0000
206 A A -2.3926
207 D A -2.6830
208 L A -1.0866
209 D A -2.2061
210 D A -2.1439
211 F A 0.0000
212 I A 0.0590
213 S A -0.5037
214 F A 0.3238
215 L A 0.0000
216 A A 0.6117
217 P A 0.5162
218 M A 0.0000
219 G A 0.4108
220 V A 0.8615
221 R A -0.5841
222 G A 0.0000
223 K A -1.7948
224 A A -1.0680
225 H A -1.5053
226 G A -2.0287
227 I A 0.0000
228 T A -0.7353
229 V A 0.3312
230 V A 0.5403
231 G A 0.4857
232 Y A -0.1550
233 P A -1.3346
234 L A 0.0000
235 D A -2.9819
236 R A -2.9197
237 L A 0.0000
238 T A -1.4002
239 L A -1.2665
240 D A -2.0600
241 D A -3.0000
242 R A -3.1873
243 Q A -2.6655
244 R A -1.9500
245 L A 0.0000
246 R A -1.8376
247 A A 0.0000
248 G A -1.7678
249 E A -2.2835
250 Q A -1.5496
251 V A -0.9352
252 A A 0.0000
253 H A -1.2695
254 G A 0.0000
255 V A 0.0000
256 F A 0.0000
257 R A 0.0000
258 L A 0.3003
259 F A 0.0000
260 L A 0.0614
261 P A 0.0000
262 V A -0.5621
263 E A -1.7419
264 Q A -1.4516
265 A A -0.9378
266 G A -1.6620
267 P A -1.8075
268 G A 0.0000
269 L A 0.0000
270 D A -2.1113
271 A A 0.0000
272 L A 0.0000
273 G A 0.0000
274 G A -1.2937
275 A A 0.0000
276 L A -1.8595
277 R A -2.4688
278 A A -1.6890
279 G A -1.5210
280 T A -1.5604
281 T A 0.0000
282 R A -2.2276
283 M A 0.0000
284 Y A 0.0000
285 T A 0.0000
286 P A -0.6785
287 E A 0.0000
288 A A 0.0000
289 T A 0.0000
290 S A -0.3446
291 P A 0.0000
292 V A 0.0000
293 S A -0.5241
294 D A 0.0000
295 K A 0.0000
296 R A 0.0000
297 V A 0.0000
298 L A 0.0000
299 A A 0.0000
300 W A 0.0000
301 L A 0.0000
302 W A -1.0289
303 E A -1.4671
304 D A 0.0000
305 L A -1.4089
306 E A -1.4222
307 L A 0.3056
308 L A 0.0000
309 A A -0.4257
310 P A -0.9600
311 A A -0.8067
312 D A -1.3844
313 R A -2.2266
314 D A -3.0425
315 F A 0.0000
316 V A 0.0000
317 R A -3.2754
318 R A -2.6019
319 H A 0.0000
320 V A 0.0000
321 P A 0.0000
322 H A -1.2500
323 T A 0.0000
324 V A 1.2069
325 I A 0.9715
326 A A 0.0000
327 G A -0.3307
328 A A -0.8320
329 G A -0.7402
330 A A -1.0529
331 L A -1.7347
332 G A -1.8010
333 E A -3.0388
334 D A -3.1620
335 R A -2.6991
336 T A -1.8693
337 S A -1.6157
338 L A -1.2447
339 V A 0.0000
340 I A 0.0000
341 K A -0.3314
342 P A -0.6858
343 G A 0.0000
344 D A -1.6471
345 G A -0.5097
346 Y A 0.6513
347 G A 0.0205
348 G A -0.1072
349 A A -0.2852
350 G A -0.2553
351 V A -0.0285
352 T A -0.3139
353 M A -0.6246
354 G A 0.0000
355 R A -2.0106
356 S A -1.5013
357 A A -1.9376
358 T A -2.6513
359 E A -4.1054
360 E A -4.5256
361 E A -4.1789
362 W A 0.0000
363 R A -3.9796
364 E A -3.8702
365 L A -2.2602
366 V A 0.0000
367 L A -1.7846
368 R A -2.9850
369 A A 0.0000
370 A A -1.7438
371 D A -2.8468
372 Q A -2.5414
373 G A -1.5492
374 D A -1.6339
375 H A -0.9657
376 V A 0.0000
377 L A 0.0000
378 Q A 0.0000
379 R A -1.1321
380 V A 0.0000
381 V A 0.0000
382 D A -2.1943
383 G A -1.2511
384 D A -0.9047
385 L A 0.7323
386 V A 0.0000
387 T A 0.1080
388 L A 0.0000
389 E A -0.9215
390 F A 0.0000
391 A A 0.0000
392 H A -1.1876
393 E A -1.1448
394 T A -0.9656
395 T A -0.7236
396 G A -1.1888
397 E A -1.0790
398 I A -0.6520
399 R A -1.2191
400 S A -0.7400
401 A A -0.3858
402 A A 0.3220
403 V A 0.0000
404 P A 0.1150
405 C A 0.2397
406 V A 0.0000
407 L A 0.0000
408 G A 0.0000
409 P A 0.0000
410 M A 0.0000
411 M A 0.0000
412 Y A 0.0000
413 G A -0.9686
414 R A -1.4224
415 A A -0.5286
416 L A -0.4362
417 S A 0.0000
418 G A 0.0000
419 V A 0.0000
420 Y A 0.0000
421 V A 0.0000
422 R A 0.0000
423 H A 0.0000
424 A A -0.5937
425 T A -0.9496
426 P A -1.3134
427 K A -1.9816
428 P A -1.6709
429 G A -2.0226
430 E A -2.1601
431 L A -0.9741
432 I A -0.6005
433 N A -1.0441
434 T A -0.8875
435 H A -1.5493
436 Q A -1.8573
437 G A -1.3546
438 A A 0.0000
439 A A 0.0000
440 S A -0.2510
441 N A 0.0000
442 S A 0.0000
443 V A 0.0000
444 L A 0.0000
445 I A 0.0000
446 V A -0.9732
447 E A -1.8572
448 S A -0.7230
449 P A -0.5821
450 T A -0.3600
451 V A 0.3767
452 R A -1.6243
453 Q A -1.5765
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
YK346A -0.1322 -0.0243 View CSV PDB
VE220A -0.6043 -0.0097 View CSV PDB
VR220A -0.4363 -0.0111 View CSV PDB
VR7A -0.3999 -0.0044 View CSV PDB
YE346A 0.341 -0.0167 View CSV PDB
LK385A 0.1895 -0.0071 View CSV PDB
LR385A 0.2597 -0.0083 View CSV PDB
VE7A 0.4087 -0.0009 View CSV PDB
ID325A 2.2339 -0.0018 View CSV PDB
VD324A 1.4846 -0.0007 View CSV PDB
VR324A -0.1197 0.0015 View CSV PDB
IE325A 0.4256 0.0074 View CSV PDB
 
Laboratory of Theory of Biopolymers 2018