Project name: 62c889637370be7

Status: done

Started: 2025-02-07 04:17:50
Settings
Chain sequence(s) A: CPVTLCSDLESHSTEAVLGDALVDFSLKLYHAFSAETNMAFSPFSIASLLTQVLLGAGENTKTNLESILSYPKDFTCVHQALKGFTTKGVTSVSQIFHSPDLAIRDTFVNASRTLYSSSPRVLSNNNSDANLELINTWVAKNTNNKISSRLLDSLPSDTRLVLLNAIYLSAKWKTTFDPKKTRMEPFHFSVIKVPMMNSKKYPVAHFIDQTLKAKVGQLQLSHNLSLVILVPQNLKHRLEDMEQALSPSVFKAIMEKLEMSKFQPTLLTLPRIKVTTSQDMLSIMMEKLEFFDFSYDLNLCGLTEDPDLQVSAMQHQTVLELTETGVEAAAASAISVARTLLVFEVQQPFLFMLWDQQHKFPVFMGRVYDP
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                                          (00:04:25)
[INFO]       Auto_mut: Residue number 397 from chain A and a score of 2.432 (phenylalanine)        
                       selected for automated muatation                                            (00:04:27)
[INFO]       Auto_mut: Residue number 396 from chain A and a score of 2.216 (phenylalanine)        
                       selected for automated muatation                                            (00:04:27)
[INFO]       Auto_mut: Residue number 297 from chain A and a score of 1.829 (valine) selected for  
                       automated muatation                                                         (00:04:27)
[INFO]       Auto_mut: Residue number 447 from chain A and a score of 1.652 (leucine) selected for 
                       automated muatation                                                         (00:04:27)
[INFO]       Auto_mut: Residue number 293 from chain A and a score of 1.626 (phenylalanine)        
                       selected for automated muatation                                            (00:04:27)
[INFO]       Auto_mut: Residue number 448 from chain A and a score of 1.611 (valine) selected for  
                       automated muatation                                                         (00:04:27)
[INFO]       Auto_mut: Mutating residue number 397 from chain A (phenylalanine) into glutamic acid 
                       Mutating residue number 397 from chain A (phenylalanine) into glutamic acid (00:04:27)
[INFO]       Auto_mut: Mutating residue number 396 from chain A (phenylalanine) into glutamic acid 
                       Mutating residue number 396 from chain A (phenylalanine) into glutamic acid (00:04:27)
[INFO]       Auto_mut: Mutating residue number 397 from chain A (phenylalanine) into aspartic acid 
                       Mutating residue number 397 from chain A (phenylalanine) into aspartic acid (00:04:27)
[INFO]       Auto_mut: Mutating residue number 397 from chain A (phenylalanine) into arginine      (00:06:21)
[INFO]       Auto_mut: Mutating residue number 396 from chain A (phenylalanine) into lysine        (00:06:21)
[INFO]       Auto_mut: Mutating residue number 397 from chain A (phenylalanine) into lysine        (00:06:23)
[INFO]       Auto_mut: Mutating residue number 396 from chain A (phenylalanine) into aspartic acid 
                       Mutating residue number 396 from chain A (phenylalanine) into aspartic acid (00:08:20)
[INFO]       Auto_mut: Mutating residue number 297 from chain A (valine) into glutamic acid        (00:08:25)
[INFO]       Auto_mut: Mutating residue number 297 from chain A (valine) into aspartic acid        (00:08:25)
[INFO]       Auto_mut: Mutating residue number 396 from chain A (phenylalanine) into arginine      (00:10:14)
[INFO]       Auto_mut: Mutating residue number 297 from chain A (valine) into arginine             (00:10:16)
[INFO]       Auto_mut: Mutating residue number 297 from chain A (valine) into lysine               (00:10:20)
[INFO]       Auto_mut: Mutating residue number 447 from chain A (leucine) into glutamic acid       (00:12:11)
[INFO]       Auto_mut: Mutating residue number 447 from chain A (leucine) into aspartic acid       (00:12:14)
[INFO]       Auto_mut: Mutating residue number 293 from chain A (phenylalanine) into glutamic acid 
                       Mutating residue number 293 from chain A (phenylalanine) into glutamic acid (00:12:18)
[INFO]       Auto_mut: Mutating residue number 447 from chain A (leucine) into lysine              (00:14:05)
[INFO]       Auto_mut: Mutating residue number 293 from chain A (phenylalanine) into lysine        (00:14:09)
[INFO]       Auto_mut: Mutating residue number 447 from chain A (leucine) into arginine            (00:14:10)
[INFO]       Auto_mut: Mutating residue number 293 from chain A (phenylalanine) into aspartic acid 
                       Mutating residue number 293 from chain A (phenylalanine) into aspartic acid (00:16:03)
[INFO]       Auto_mut: Mutating residue number 448 from chain A (valine) into glutamic acid        (00:16:06)
[INFO]       Auto_mut: Mutating residue number 448 from chain A (valine) into aspartic acid        (00:16:11)
[INFO]       Auto_mut: Mutating residue number 293 from chain A (phenylalanine) into arginine      (00:17:54)
[INFO]       Auto_mut: Mutating residue number 448 from chain A (valine) into arginine             (00:17:55)
[INFO]       Auto_mut: Mutating residue number 448 from chain A (valine) into lysine               (00:18:00)
[INFO]       Auto_mut: Effect of mutation residue number 397 from chain A (phenylalanine) into     
                       glutamic acid: Energy difference: 0.8997 kcal/mol, Difference in average    
                       score from the base case: -0.0239                                           (00:20:13)
[INFO]       Auto_mut: Effect of mutation residue number 397 from chain A (phenylalanine) into     
                       lysine: Energy difference: 1.0942 kcal/mol, Difference in average score     
                       from the base case: -0.0230                                                 (00:20:13)
[INFO]       Auto_mut: Effect of mutation residue number 397 from chain A (phenylalanine) into     
                       aspartic acid: Energy difference: 1.1599 kcal/mol, Difference in average    
                       score from the base case: -0.0227                                           (00:20:13)
[INFO]       Auto_mut: Effect of mutation residue number 397 from chain A (phenylalanine) into     
                       arginine: Energy difference: 0.4747 kcal/mol, Difference in average score   
                       from the base case: -0.0241                                                 (00:20:13)
[INFO]       Auto_mut: Effect of mutation residue number 396 from chain A (phenylalanine) into     
                       glutamic acid: Energy difference: 0.6336 kcal/mol, Difference in average    
                       score from the base case: -0.0228                                           (00:20:13)
[INFO]       Auto_mut: Effect of mutation residue number 396 from chain A (phenylalanine) into     
                       lysine: Energy difference: 0.9325 kcal/mol, Difference in average score     
                       from the base case: -0.0224                                                 (00:20:13)
[INFO]       Auto_mut: Effect of mutation residue number 396 from chain A (phenylalanine) into     
                       aspartic acid: Energy difference: -0.8217 kcal/mol, Difference in average   
                       score from the base case: -0.0231                                           (00:20:13)
[INFO]       Auto_mut: Effect of mutation residue number 396 from chain A (phenylalanine) into     
                       arginine: Energy difference: -0.1131 kcal/mol, Difference in average score  
                       from the base case: -0.0239                                                 (00:20:13)
[INFO]       Auto_mut: Effect of mutation residue number 297 from chain A (valine) into glutamic   
                       acid: Energy difference: 0.0894 kcal/mol, Difference in average score from  
                       the base case: -0.0243                                                      (00:20:13)
[INFO]       Auto_mut: Effect of mutation residue number 297 from chain A (valine) into lysine:    
                       Energy difference: -0.1175 kcal/mol, Difference in average score from the   
                       base case: -0.0231                                                          (00:20:13)
[INFO]       Auto_mut: Effect of mutation residue number 297 from chain A (valine) into aspartic   
                       acid: Energy difference: 0.3269 kcal/mol, Difference in average score from  
                       the base case: -0.0233                                                      (00:20:13)
[INFO]       Auto_mut: Effect of mutation residue number 297 from chain A (valine) into arginine:  
                       Energy difference: -0.0804 kcal/mol, Difference in average score from the   
                       base case: -0.0242                                                          (00:20:13)
[INFO]       Auto_mut: Effect of mutation residue number 447 from chain A (leucine) into glutamic  
                       acid: Energy difference: 1.9360 kcal/mol, Difference in average score from  
                       the base case: -0.0013                                                      (00:20:13)
[INFO]       Auto_mut: Effect of mutation residue number 447 from chain A (leucine) into lysine:   
                       Energy difference: 1.5499 kcal/mol, Difference in average score from the    
                       base case: 0.0003                                                           (00:20:13)
[INFO]       Auto_mut: Effect of mutation residue number 447 from chain A (leucine) into aspartic  
                       acid: Energy difference: 1.3524 kcal/mol, Difference in average score from  
                       the base case: -0.0013                                                      (00:20:13)
[INFO]       Auto_mut: Effect of mutation residue number 447 from chain A (leucine) into arginine: 
                       Energy difference: 1.8778 kcal/mol, Difference in average score from the    
                       base case: -0.0052                                                          (00:20:13)
[INFO]       Auto_mut: Effect of mutation residue number 293 from chain A (phenylalanine) into     
                       glutamic acid: Energy difference: 2.5415 kcal/mol, Difference in average    
                       score from the base case: -0.0246                                           (00:20:13)
[INFO]       Auto_mut: Effect of mutation residue number 293 from chain A (phenylalanine) into     
                       lysine: Energy difference: -0.0731 kcal/mol, Difference in average score    
                       from the base case: -0.0239                                                 (00:20:13)
[INFO]       Auto_mut: Effect of mutation residue number 293 from chain A (phenylalanine) into     
                       aspartic acid: Energy difference: 2.1069 kcal/mol, Difference in average    
                       score from the base case: -0.0255                                           (00:20:13)
[INFO]       Auto_mut: Effect of mutation residue number 293 from chain A (phenylalanine) into     
                       arginine: Energy difference: 0.0998 kcal/mol, Difference in average score   
                       from the base case: -0.0259                                                 (00:20:13)
[INFO]       Auto_mut: Effect of mutation residue number 448 from chain A (valine) into glutamic   
                       acid: Energy difference: -0.0865 kcal/mol, Difference in average score from 
                       the base case: -0.0168                                                      (00:20:13)
[INFO]       Auto_mut: Effect of mutation residue number 448 from chain A (valine) into lysine:    
                       Energy difference: -0.6044 kcal/mol, Difference in average score from the   
                       base case: -0.0181                                                          (00:20:13)
[INFO]       Auto_mut: Effect of mutation residue number 448 from chain A (valine) into aspartic   
                       acid: Energy difference: -0.1639 kcal/mol, Difference in average score from 
                       the base case: -0.0084                                                      (00:20:13)
[INFO]       Auto_mut: Effect of mutation residue number 448 from chain A (valine) into arginine:  
                       Energy difference: -0.7337 kcal/mol, Difference in average score from the   
                       base case: -0.0206                                                          (00:20:13)
[INFO]       Main:     Simulation completed successfully.                                          (00:20:19)
Show buried residues
Minimal score value
-3.2384
Maximal score value
2.4319
Average score
-0.6377
Total score value
-234.6698
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
101 C A 0.1767
102 P A 0.2377
105 V A 0.7650
106 T A 0.7181
107 L A 1.4051
108 C A 0.3496
109 S A -0.5090
110 D A -1.7849
111 L A -1.3495
112 E A -2.3154
113 S A -1.8141
114 H A -1.6453
115 S A -1.1036
116 T A -0.8567
117 E A -1.5361
118 A A -0.8193
119 V A 0.0027
120 L A 0.0000
121 G A 0.0000
122 D A -1.5321
123 A A 0.0000
124 L A 0.0000
125 V A 0.0000
126 D A -1.0366
127 F A 0.0000
128 S A 0.0000
129 L A 0.0000
130 K A -0.7772
131 L A 0.0000
132 Y A 0.0000
133 H A -0.7550
134 A A -0.6083
135 F A -0.4253
136 S A -0.7186
137 A A -0.5844
142 E A -1.9688
143 T A -0.7131
144 N A 0.0000
145 M A 0.0000
146 A A 0.0000
147 F A 0.0000
148 S A 0.0000
149 P A 0.0000
150 F A 0.0000
151 S A 0.0000
152 I A 0.0000
153 A A 0.0000
154 S A 0.0000
155 L A 0.0000
156 L A 0.0000
157 T A 0.0000
158 Q A 0.0000
159 V A 0.0000
160 L A 0.0000
161 L A 0.0000
162 G A 0.0000
163 A A 0.0000
164 G A 0.0000
165 E A -2.2712
166 N A -2.0827
167 T A 0.0000
168 K A -1.8359
169 T A -1.6085
170 N A -0.9193
171 L A 0.0000
172 E A -1.1865
173 S A -0.8197
174 I A 0.0000
175 L A 0.0000
176 S A -0.7207
177 Y A 0.0000
178 P A -1.4297
179 K A -2.7585
180 D A -2.5975
181 F A -1.1523
182 T A -0.3071
183 C A -0.4468
184 V A 0.0000
185 H A -0.5361
186 Q A -1.0423
187 A A 0.0000
188 L A -0.7883
189 K A -1.2951
190 G A -1.1577
191 F A 0.0000
192 T A -0.7539
193 T A -1.4485
194 K A -1.9702
195 G A 0.0000
196 V A 0.0000
197 T A -0.2975
198 S A 0.0777
199 V A 0.4933
200 S A 0.0000
201 Q A 0.0000
202 I A 0.0000
203 F A 0.0000
204 H A -0.1611
205 S A -0.9431
206 P A -0.9968
207 D A -1.8062
208 L A 0.0000
209 A A -1.1109
210 I A -0.8565
211 R A -1.5033
212 D A -2.0943
213 T A -1.2067
214 F A 0.0000
215 V A -1.5491
216 N A -2.2847
217 A A -1.3439
218 S A 0.0000
219 R A -2.2946
220 T A -1.4568
221 L A 0.0000
222 Y A -0.5629
223 S A -0.9737
224 S A -0.9756
225 S A -0.9061
226 P A -0.3581
227 R A -0.3018
228 V A 0.7364
229 L A 0.0000
230 S A -0.9343
231 N A -1.9695
232 N A -2.3035
233 S A -2.2238
234 D A -2.6506
235 A A -1.7556
236 N A 0.0000
237 L A -1.6231
238 E A -1.9897
239 L A -0.1283
240 I A 0.0000
241 N A 0.0000
242 T A -1.2531
243 W A 0.0000
244 V A 0.0000
245 A A 0.0000
246 K A -2.6881
247 N A -1.7264
248 T A 0.0000
249 N A -2.7108
250 N A -2.9444
251 K A -2.1213
252 I A 0.0000
253 S A -2.1895
254 R A -2.4179
255 L A 0.0000
256 L A 0.0000
257 D A -1.4126
258 S A -1.2907
259 L A 0.0000
260 P A -1.1086
261 S A -1.8254
262 D A -2.0201
263 T A -1.1648
264 R A -1.2541
265 L A -0.1646
266 V A 0.0000
267 L A 0.0000
268 L A 0.0000
269 N A 0.0000
270 A A 0.0000
271 I A 0.0000
272 Y A -0.4661
273 L A 0.0000
274 S A -1.0005
275 A A -1.5225
276 K A -2.0033
277 W A 0.0000
278 K A -2.1455
279 T A -1.1890
280 T A -0.8860
281 F A 0.0000
282 D A -1.5347
283 P A -2.0653
284 K A -2.9410
285 K A -3.0339
286 T A -2.3957
287 R A -2.7779
288 M A -1.3589
289 E A -1.6252
290 P A -0.8732
291 F A 0.0000
292 H A 0.0732
293 F A 1.6262
296 S A 1.0556
297 V A 1.8295
298 I A 0.6032
299 K A -1.5511
300 V A 0.0000
301 P A -1.5033
302 M A 0.0000
303 M A 0.0000
304 N A -1.5650
305 S A -1.3724
306 K A -2.0397
307 K A -2.2955
308 Y A 0.0000
309 P A -1.2142
310 V A 0.0000
311 A A 0.0000
312 H A -0.6244
313 F A 0.0380
314 I A 0.4542
315 D A 0.0000
316 Q A -1.3545
317 T A -0.6974
318 L A 0.0000
319 K A -2.1263
320 A A 0.0000
321 K A -0.7456
322 V A 0.0000
323 G A -0.0017
324 Q A 0.0000
325 L A 0.0000
326 Q A -1.0340
327 L A 0.0000
328 S A -1.7088
329 H A -1.7622
330 N A -2.1739
331 L A 0.0000
332 S A 0.0000
333 L A 0.0000
334 V A 0.0000
335 I A 0.1285
336 L A 0.0000
337 V A -0.3658
338 P A 0.0000
339 Q A -1.2243
340 N A -1.2564
341 L A -0.2612
342 K A -1.9420
343 H A -2.4855
344 R A -3.0574
345 L A 0.0000
346 E A -2.6549
347 D A -3.2384
348 M A 0.0000
349 E A 0.0000
350 Q A -1.9929
351 A A -1.2164
352 L A 0.0000
353 S A -0.5714
354 P A -0.7007
355 S A -0.4856
356 V A -0.2979
357 F A 0.0000
358 K A -1.9159
359 A A -1.3752
360 I A 0.0000
361 M A 0.0000
362 E A -2.8617
363 K A -1.9436
364 L A 0.0000
365 E A -2.1138
366 M A -0.6721
367 S A -1.2633
368 K A -1.7245
369 F A -0.7946
370 Q A -1.4243
371 P A -1.4555
372 T A -0.6434
373 L A 0.0999
374 L A 0.0276
375 T A -0.3536
376 L A 0.0000
377 P A -0.9262
378 R A -1.4292
379 I A 0.0000
380 K A -1.9593
381 V A 0.0000
382 T A 0.2418
383 T A 0.0000
384 S A 0.0000
385 Q A -0.2254
386 D A -0.4165
387 M A 0.0000
388 L A 0.0000
389 S A -0.8342
390 I A 0.0000
391 M A 0.0000
392 E A -1.1410
393 K A -1.5289
394 L A -0.4700
395 E A 0.4516
396 F A 2.2164
397 F A 2.4319
398 D A 0.5245
399 F A 0.0000
400 S A 0.0000
401 Y A 0.3578
402 D A -1.4781
403 L A -1.1599
404 N A -1.5664
405 L A 0.0000
406 C A -0.7321
407 G A 0.0000
408 L A 0.0000
409 T A 0.0000
410 E A -2.2102
411 D A -2.1283
412 P A -1.9300
413 D A -2.5172
414 L A -1.7019
415 Q A -1.6711
416 V A 0.0000
417 S A -0.2161
418 A A -0.2029
419 M A 0.0000
420 Q A 0.0000
421 H A 0.0000
422 Q A -0.3483
423 T A 0.0000
424 V A 0.0000
425 L A 0.0000
426 E A -1.2113
427 L A 0.0000
428 T A -0.7652
429 E A 0.0000
430 T A -0.8807
431 G A 0.0000
432 V A 0.0000
433 E A -1.2631
434 A A 0.0000
435 A A 0.0000
436 A A 0.0000
437 A A 0.0000
438 S A 0.0000
439 A A 0.0000
440 I A 0.0000
441 S A 0.1037
442 V A 0.3274
443 A A -0.2709
444 R A -0.7209
445 T A 0.0155
446 L A 1.4367
447 L A 1.6516
448 V A 1.6108
449 F A 0.6424
450 E A -1.4613
451 V A 0.0000
452 Q A 0.0000
453 Q A -1.1846
454 P A -0.8436
455 F A 0.0000
456 L A 0.0000
457 F A 0.0000
458 M A 0.0000
459 L A 0.0000
460 W A 0.0000
461 D A 0.0000
462 Q A -1.9709
463 Q A -2.0726
464 H A -2.0085
465 K A -2.8005
466 F A 0.0000
467 P A 0.0000
468 V A 0.0000
469 F A 0.0000
470 M A 0.0000
471 G A 0.0000
472 R A 0.0000
473 V A 0.0000
474 Y A 0.0000
475 D A -1.0589
476 P A -0.5566
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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
FD396A -0.8217 -0.0231 View CSV PDB
VR448A -0.7337 -0.0206 View CSV PDB
VK448A -0.6044 -0.0181 View CSV PDB
FR396A -0.1131 -0.0239 View CSV PDB
VK297A -0.1175 -0.0231 View CSV PDB
VR297A -0.0804 -0.0242 View CSV PDB
FK293A -0.0731 -0.0239 View CSV PDB
FR293A 0.0998 -0.0259 View CSV PDB
FR397A 0.4747 -0.0241 View CSV PDB
FE397A 0.8997 -0.0239 View CSV PDB
LR447A 1.8778 -0.0052 View CSV PDB
LD447A 1.3524 -0.0013 View CSV PDB
 
Laboratory of Theory of Biopolymers 2018