Project name: 8ZI6

Status: done

Started: 2026-03-18 09:42:55
Settings
Chain sequence(s) A: RRRIILFPVPFQGHINPMLQLANVLYSKGFSITIFHTNFNKPKTSNYPHFTFRFILDNDPLAGMRIPIINEHGADELRRELELLMLASEEDEEVSCLITDALWYFAQSVADSLNLRRLVLMTSSLFNFHAHVSLPQFDELGYLDPDDKTRLEEQASGFPMLKVKDIQFGFSNWKQGKEIFENITKQTKASSGVIWNSFKELEESELETVIREIPAPSFLIPLPKHLTASSSSLLDHDRTVFPWLDQQPSRSVLYVSFGSATEVDEKDFLEIARGLVDSKQSFLWVVRPGFVKGSTWVEPLPDGFLGERGRIVKWVPQQQEVLAHGAIGAFWTHSGWNSTLESVCEGVPMIFSDFGLDQPLNARYMSDVLKVGVYLENGWERGEIANAIRRVMVDEEGEYIRQNARVLKQKADVSLMKGGSSYESLESLVSYISSL
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                                          (00:06:04)
[INFO]       Auto_mut: Residue number 182 from chain A and a score of 1.542 (phenylalanine)        
                       selected for automated muatation                                            (00:06:06)
[INFO]       Auto_mut: Residue number 85 from chain A and a score of 1.540 (leucine) selected for  
                       automated muatation                                                         (00:06:06)
[INFO]       Auto_mut: Residue number 88 from chain A and a score of 1.327 (methionine) selected   
                       for automated muatation                                                     (00:06:06)
[INFO]       Auto_mut: Residue number 458 from chain A and a score of 1.228 (leucine) selected for 
                       automated muatation                                                         (00:06:06)
[INFO]       Auto_mut: Residue number 379 from chain A and a score of 1.187 (leucine) selected for 
                       automated muatation                                                         (00:06:06)
[INFO]       Auto_mut: Residue number 192 from chain A and a score of 0.962 (phenylalanine)        
                       selected for automated muatation                                            (00:06:06)
[INFO]       Auto_mut: Mutating residue number 85 from chain A (leucine) into glutamic acid        (00:06:06)
[INFO]       Auto_mut: Mutating residue number 182 from chain A (phenylalanine) into glutamic acid 
                       Mutating residue number 182 from chain A (phenylalanine) into glutamic acid (00:06:06)
[INFO]       Auto_mut: Mutating residue number 182 from chain A (phenylalanine) into aspartic acid 
                       Mutating residue number 182 from chain A (phenylalanine) into aspartic acid (00:06:06)
[INFO]       Auto_mut: Mutating residue number 85 from chain A (leucine) into lysine               (00:08:45)
[INFO]       Auto_mut: Mutating residue number 182 from chain A (phenylalanine) into arginine      (00:08:47)
[INFO]       Auto_mut: Mutating residue number 182 from chain A (phenylalanine) into lysine        (00:08:49)
[INFO]       Auto_mut: Mutating residue number 85 from chain A (leucine) into aspartic acid        (00:11:31)
[INFO]       Auto_mut: Mutating residue number 88 from chain A (methionine) into glutamic acid     (00:11:34)
[INFO]       Auto_mut: Mutating residue number 88 from chain A (methionine) into aspartic acid     (00:11:37)
[INFO]       Auto_mut: Mutating residue number 85 from chain A (leucine) into arginine             (00:14:08)
[INFO]       Auto_mut: Mutating residue number 88 from chain A (methionine) into lysine            (00:14:19)
[INFO]       Auto_mut: Mutating residue number 88 from chain A (methionine) into arginine          (00:14:21)
[INFO]       Auto_mut: Mutating residue number 458 from chain A (leucine) into glutamic acid       (00:16:50)
[INFO]       Auto_mut: Mutating residue number 458 from chain A (leucine) into aspartic acid       (00:17:34)
[INFO]       Auto_mut: Mutating residue number 379 from chain A (leucine) into glutamic acid       (00:17:39)
[INFO]       Auto_mut: Mutating residue number 458 from chain A (leucine) into lysine              (00:19:30)
[INFO]       Auto_mut: Mutating residue number 458 from chain A (leucine) into arginine            (00:20:14)
[INFO]       Auto_mut: Mutating residue number 379 from chain A (leucine) into lysine              (00:20:29)
[INFO]       Auto_mut: Mutating residue number 379 from chain A (leucine) into aspartic acid       (00:22:31)
[INFO]       Auto_mut: Mutating residue number 192 from chain A (phenylalanine) into glutamic acid 
                       Mutating residue number 192 from chain A (phenylalanine) into glutamic acid (00:23:06)
[INFO]       Auto_mut: Mutating residue number 192 from chain A (phenylalanine) into aspartic acid 
                       Mutating residue number 192 from chain A (phenylalanine) into aspartic acid (00:23:46)
[INFO]       Auto_mut: Mutating residue number 379 from chain A (leucine) into arginine            (00:25:34)
[INFO]       Auto_mut: Mutating residue number 192 from chain A (phenylalanine) into lysine        (00:26:17)
[INFO]       Auto_mut: Mutating residue number 192 from chain A (phenylalanine) into arginine      (00:26:56)
[INFO]       Auto_mut: Effect of mutation residue number 182 from chain A (phenylalanine) into     
                       glutamic acid: Energy difference: 0.6049 kcal/mol, Difference in average    
                       score from the base case: -0.0358                                           (00:30:03)
[INFO]       Auto_mut: Effect of mutation residue number 182 from chain A (phenylalanine) into     
                       lysine: Energy difference: -0.0996 kcal/mol, Difference in average score    
                       from the base case: -0.0297                                                 (00:30:03)
[INFO]       Auto_mut: Effect of mutation residue number 182 from chain A (phenylalanine) into     
                       aspartic acid: Energy difference: 0.6202 kcal/mol, Difference in average    
                       score from the base case: -0.0347                                           (00:30:03)
[INFO]       Auto_mut: Effect of mutation residue number 182 from chain A (phenylalanine) into     
                       arginine: Energy difference: -0.4933 kcal/mol, Difference in average score  
                       from the base case: -0.0315                                                 (00:30:03)
[INFO]       Auto_mut: Effect of mutation residue number 85 from chain A (leucine) into glutamic   
                       acid: Energy difference: -0.5079 kcal/mol, Difference in average score from 
                       the base case: -0.0334                                                      (00:30:03)
[INFO]       Auto_mut: Effect of mutation residue number 85 from chain A (leucine) into lysine:    
                       Energy difference: 0.0301 kcal/mol, Difference in average score from the    
                       base case: -0.0304                                                          (00:30:03)
[INFO]       Auto_mut: Effect of mutation residue number 85 from chain A (leucine) into aspartic   
                       acid: Energy difference: -0.5919 kcal/mol, Difference in average score from 
                       the base case: -0.0314                                                      (00:30:03)
[INFO]       Auto_mut: Effect of mutation residue number 85 from chain A (leucine) into arginine:  
                       Energy difference: 0.0977 kcal/mol, Difference in average score from the    
                       base case: -0.0359                                                          (00:30:03)
[INFO]       Auto_mut: Effect of mutation residue number 88 from chain A (methionine) into         
                       glutamic acid: Energy difference: 0.2995 kcal/mol, Difference in average    
                       score from the base case: -0.0351                                           (00:30:03)
[INFO]       Auto_mut: Effect of mutation residue number 88 from chain A (methionine) into lysine: 
                       Energy difference: 0.0202 kcal/mol, Difference in average score from the    
                       base case: -0.0378                                                          (00:30:03)
[INFO]       Auto_mut: Effect of mutation residue number 88 from chain A (methionine) into         
                       aspartic acid: Energy difference: 0.2199 kcal/mol, Difference in average    
                       score from the base case: -0.0277                                           (00:30:03)
[INFO]       Auto_mut: Effect of mutation residue number 88 from chain A (methionine) into         
                       arginine: Energy difference: 0.4271 kcal/mol, Difference in average score   
                       from the base case: -0.0402                                                 (00:30:03)
[INFO]       Auto_mut: Effect of mutation residue number 458 from chain A (leucine) into glutamic  
                       acid: Energy difference: 1.4764 kcal/mol, Difference in average score from  
                       the base case: -0.0314                                                      (00:30:03)
[INFO]       Auto_mut: Effect of mutation residue number 458 from chain A (leucine) into lysine:   
                       Energy difference: 1.0302 kcal/mol, Difference in average score from the    
                       base case: -0.0312                                                          (00:30:03)
[INFO]       Auto_mut: Effect of mutation residue number 458 from chain A (leucine) into aspartic  
                       acid: Energy difference: 2.0428 kcal/mol, Difference in average score from  
                       the base case: -0.0263                                                      (00:30:04)
[INFO]       Auto_mut: Effect of mutation residue number 458 from chain A (leucine) into arginine: 
                       Energy difference: 0.7883 kcal/mol, Difference in average score from the    
                       base case: -0.0320                                                          (00:30:04)
[INFO]       Auto_mut: Effect of mutation residue number 379 from chain A (leucine) into glutamic  
                       acid: Energy difference: -0.1091 kcal/mol, Difference in average score from 
                       the base case: -0.0354                                                      (00:30:04)
[INFO]       Auto_mut: Effect of mutation residue number 379 from chain A (leucine) into lysine:   
                       Energy difference: -0.5301 kcal/mol, Difference in average score from the   
                       base case: -0.0374                                                          (00:30:04)
[INFO]       Auto_mut: Effect of mutation residue number 379 from chain A (leucine) into aspartic  
                       acid: Energy difference: -1.5756 kcal/mol, Difference in average score from 
                       the base case: -0.0349                                                      (00:30:04)
[INFO]       Auto_mut: Effect of mutation residue number 379 from chain A (leucine) into arginine: 
                       Energy difference: -1.1649 kcal/mol, Difference in average score from the   
                       base case: -0.0388                                                          (00:30:04)
[INFO]       Auto_mut: Effect of mutation residue number 192 from chain A (phenylalanine) into     
                       glutamic acid: Energy difference: 1.2023 kcal/mol, Difference in average    
                       score from the base case: -0.0244                                           (00:30:04)
[INFO]       Auto_mut: Effect of mutation residue number 192 from chain A (phenylalanine) into     
                       lysine: Energy difference: -0.0188 kcal/mol, Difference in average score    
                       from the base case: -0.0244                                                 (00:30:04)
[INFO]       Auto_mut: Effect of mutation residue number 192 from chain A (phenylalanine) into     
                       aspartic acid: Energy difference: 1.9119 kcal/mol, Difference in average    
                       score from the base case: -0.0238                                           (00:30:04)
[INFO]       Auto_mut: Effect of mutation residue number 192 from chain A (phenylalanine) into     
                       arginine: Energy difference: -4.1913 kcal/mol, Difference in average score  
                       from the base case: -0.0259                                                 (00:30:04)
[INFO]       Main:     Simulation completed successfully.                                          (00:30:11)
Show buried residues
Minimal score value
-4.4685
Maximal score value
1.5415
Average score
-0.7734
Total score value
-335.641
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
12 R A -3.6479
13 R A -2.8527
14 R A -1.5024
15 I A 0.0000
16 I A 0.0000
17 L A 0.0000
18 F A 0.0000
19 P A 0.0000
20 V A 0.0000
21 P A 0.0000
22 F A 0.0569
23 Q A 0.0000
24 G A -0.2898
25 H A -0.2226
26 I A 0.0000
27 N A -0.2680
28 P A 0.0000
29 M A 0.0000
30 L A 0.0000
31 Q A 0.0000
32 L A 0.0000
33 A A 0.0000
34 N A -0.5600
35 V A 0.0000
36 L A 0.0000
37 Y A -0.3567
38 S A -0.7303
39 K A -1.4830
40 G A -1.3684
41 F A 0.0000
42 S A -1.2638
43 I A 0.0000
44 T A 0.0000
45 I A 0.0000
46 F A 0.0000
47 H A 0.0000
48 T A 0.0000
49 N A -1.2669
50 F A -0.5591
51 N A -0.8581
52 K A -1.4377
53 P A 0.0000
54 K A -2.1072
55 T A -1.3963
56 S A -1.1426
57 N A -1.2649
58 Y A 0.0000
59 P A -0.9020
60 H A -1.1545
61 F A 0.0000
62 T A -0.3604
63 F A -0.1158
64 R A -0.3595
65 F A -0.4541
66 I A 0.0000
67 L A -1.1296
68 D A -1.9894
69 N A -2.4985
70 D A -2.7082
84 P A 0.4684
85 L A 1.5397
86 A A 0.8303
87 G A 0.6981
88 M A 1.3266
89 R A 0.5412
90 I A 0.0000
91 P A 0.2946
92 I A 0.6382
93 I A -0.2193
94 N A 0.0000
95 E A -2.0345
96 H A -1.8584
97 G A 0.0000
98 A A -2.1558
99 D A -3.1789
100 E A -2.5175
101 L A 0.0000
102 R A -2.6360
103 R A -3.0163
104 E A 0.0000
105 L A 0.0000
106 E A -1.0333
107 L A 0.1911
108 L A 0.0000
109 M A -0.0577
110 L A 0.8858
111 A A -0.0227
112 S A -1.7000
113 E A -3.5649
114 E A -3.9910
115 D A -4.4685
116 E A -3.9882
117 E A -3.5604
118 V A 0.0000
119 S A -0.9961
120 C A 0.0000
121 L A 0.0000
122 I A 0.0000
123 T A 0.0000
124 D A 0.0000
125 A A 0.0000
126 L A 0.4404
127 W A 0.0000
128 Y A -0.3726
129 F A 0.0000
130 A A 0.0000
131 Q A 0.0000
132 S A -1.0560
133 V A 0.0000
134 A A 0.0000
135 D A -2.7020
136 S A -1.6290
137 L A -1.8246
138 N A -2.3507
139 L A -1.8651
140 R A -2.3146
141 R A 0.0000
142 L A 0.0000
143 V A 0.0000
144 L A 0.0000
145 M A 0.0000
146 T A 0.0000
147 S A -0.1674
148 S A 0.0000
149 L A 0.0000
150 F A 0.0000
151 N A 0.0000
152 F A 0.0000
153 H A -0.4303
154 A A 0.0000
155 H A -0.5919
156 V A -0.6532
157 S A -0.6221
158 L A 0.0000
159 P A -1.6791
160 Q A -1.8581
161 F A -1.3582
162 D A -2.1669
163 E A -2.2667
164 L A -0.4664
165 G A -1.7781
166 Y A -1.5202
167 L A 0.0000
168 D A -2.8074
169 P A -2.7122
170 D A -3.5459
171 D A -3.9668
172 K A -3.5892
173 T A -2.7253
174 R A -2.7871
175 L A -1.0746
176 E A -2.4946
177 E A -2.8017
178 Q A -2.1072
179 A A -0.9950
180 S A -0.2950
181 G A 0.2297
182 F A 1.5415
183 P A 0.2818
184 M A 0.3019
185 L A -0.4056
186 K A -1.5271
187 V A 0.0000
188 K A -1.1822
189 D A 0.0000
190 I A 0.0000
191 Q A -0.2588
192 F A 0.9615
193 G A 0.0000
194 F A 0.0000
195 S A -0.4011
196 N A -1.2310
197 W A -1.7482
198 K A -2.4183
199 Q A -2.1887
200 G A 0.0000
201 K A -2.3584
202 E A -2.6034
203 I A -1.4478
204 F A -1.5500
205 E A -2.8970
206 N A -2.1688
207 I A 0.0000
208 T A -1.5386
209 K A -2.4549
210 Q A 0.0000
211 T A 0.0000
212 K A -1.3561
213 A A -1.0104
214 S A 0.0000
215 S A -0.6572
216 G A 0.0000
217 V A 0.0000
218 I A 0.0000
219 W A 0.0000
220 N A 0.0000
221 S A 0.0000
222 F A 0.0000
223 K A -1.8025
224 E A -1.8716
225 L A 0.0000
226 E A 0.0000
227 E A -2.5426
228 S A -1.4583
229 E A 0.0000
230 L A -0.9863
231 E A -1.3769
232 T A 0.0000
233 V A 0.0000
234 I A 0.4871
235 R A -1.4873
236 E A -1.3802
237 I A 0.0000
238 P A -0.4870
239 A A -0.0889
240 P A 0.1409
241 S A 0.2286
242 F A 0.0000
243 L A -0.2667
244 I A 0.0000
245 P A 0.0000
246 L A 0.0000
247 P A -0.3454
248 K A -0.7562
249 H A -0.4338
250 L A -0.0320
251 T A -0.3216
252 A A -0.3314
253 S A -0.3968
254 S A -0.7670
255 S A 0.0000
256 S A -0.6240
257 L A -0.4968
258 L A -0.7985
259 D A -2.1387
260 H A -2.0130
261 D A -2.2326
262 R A -2.4141
263 T A -1.1340
264 V A 0.0000
265 F A -1.2712
266 P A -1.2352
267 W A -1.2522
268 L A 0.0000
269 D A -2.5761
270 Q A -2.2233
271 Q A -1.7112
272 P A -1.3469
273 S A -1.3223
274 R A -0.9597
275 S A -0.5372
276 V A 0.0000
277 L A 0.0000
278 Y A 0.0000
279 V A 0.0000
280 S A 0.0000
281 F A 0.0000
282 G A -0.2475
283 S A -0.1694
284 A A -0.0861
285 T A 0.0000
286 E A -1.5494
287 V A 0.0000
288 D A -2.8996
289 E A -3.6855
290 K A -3.0845
291 D A -2.5433
292 F A 0.0000
293 L A -1.2177
294 E A -1.9356
295 I A 0.0000
296 A A 0.0000
297 R A -1.9549
298 G A 0.0000
299 L A 0.0000
300 V A -1.4642
301 D A -2.6418
302 S A 0.0000
303 K A -2.4532
304 Q A -1.2359
305 S A -1.1697
306 F A 0.0000
307 L A 0.0000
308 W A 0.0000
309 V A 0.0000
310 V A 0.0000
311 R A -0.6934
312 P A -0.5560
313 G A -0.9911
314 F A 0.0000
315 V A 0.0000
316 K A -2.7144
317 G A -1.8714
318 S A -1.5363
319 T A -0.8260
320 W A -0.7312
321 V A -0.9483
322 E A -2.0321
323 P A -1.6232
324 L A -0.7403
325 P A -1.1227
326 D A -2.0583
327 G A -1.0470
328 F A -0.4576
329 L A -1.2111
330 G A -1.5831
331 E A -2.1813
332 R A -1.6797
333 G A 0.0000
334 R A -1.0582
335 I A -0.2617
336 V A 0.0000
337 K A -1.3940
338 W A -1.2244
339 V A 0.0000
340 P A 0.0000
341 Q A -0.5986
342 Q A 0.0000
343 E A -1.4661
344 V A 0.0000
345 L A 0.0000
346 A A -0.7468
347 H A -1.1131
348 G A -1.0953
349 A A 0.0000
350 I A 0.0000
351 G A 0.0000
352 A A 0.0000
353 F A 0.0000
354 W A 0.0000
355 T A 0.0000
356 H A -0.1401
357 S A 0.0000
358 G A -0.1080
359 W A 0.0000
360 N A -0.2699
361 S A 0.0000
362 T A 0.0000
363 L A 0.0000
364 E A 0.0000
365 S A 0.0000
366 V A 0.0000
367 C A 0.0000
368 E A -1.3709
369 G A 0.0000
370 V A 0.0000
371 P A 0.0000
372 M A 0.0000
373 I A 0.0000
374 F A 0.0000
375 S A 0.0000
376 D A 0.1065
377 F A 0.7050
378 G A 0.8419
379 L A 1.1874
380 D A 0.4781
381 Q A 0.2219
382 P A 0.0000
383 L A 0.0000
384 N A 0.0000
385 A A 0.0000
386 R A 0.0000
387 Y A 0.0000
388 M A 0.0000
389 S A -0.7495
390 D A -1.3040
391 V A -0.2985
392 L A -0.5113
393 K A -1.1279
394 V A 0.0000
395 G A 0.0000
396 V A -0.2643
397 Y A -0.2542
398 L A 0.0000
399 E A -1.2611
400 N A -2.0686
401 G A -1.7320
402 W A -1.8764
403 E A -3.4187
404 R A -3.0935
405 G A -2.7357
406 E A -3.4527
407 I A 0.0000
408 A A 0.0000
409 N A -2.8737
410 A A 0.0000
411 I A 0.0000
412 R A -2.4414
413 R A -2.3637
414 V A 0.0000
415 M A -1.0311
416 V A -0.8401
417 D A -2.7349
418 E A -3.3902
419 E A -3.3633
420 G A 0.0000
421 E A -2.7383
422 Y A -1.0469
423 I A 0.0000
424 R A -1.4259
425 Q A -1.4403
426 N A -1.0401
427 A A 0.0000
428 R A -1.4499
429 V A -0.6388
430 L A 0.0000
431 K A -1.6772
432 Q A -1.8522
433 K A -1.4219
434 A A 0.0000
435 D A -1.2205
436 V A 0.2110
437 S A 0.0000
438 L A -0.0467
439 M A 0.1208
440 K A -1.5035
441 G A -1.1528
442 G A -0.8199
443 S A -0.7458
444 S A 0.0000
445 Y A -1.1080
446 E A -2.3458
447 S A -1.2395
448 L A -1.1872
449 E A -2.3573
450 S A -1.3048
451 L A 0.0000
452 V A -0.8761
453 S A -0.3245
454 Y A 0.2322
455 I A 0.0000
456 S A -0.0181
457 S A 0.5486
458 L A 1.2282
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
FR192A -4.1913 -0.0259 View CSV PDB
LD379A -1.5756 -0.0349 View CSV PDB
LR379A -1.1649 -0.0388 View CSV PDB
LD85A -0.5919 -0.0314 View CSV PDB
LE85A -0.5079 -0.0334 View CSV PDB
FR182A -0.4933 -0.0315 View CSV PDB
FK182A -0.0996 -0.0297 View CSV PDB
FK192A -0.0188 -0.0244 View CSV PDB
MK88A 0.0202 -0.0378 View CSV PDB
MD88A 0.2199 -0.0277 View CSV PDB
LR458A 0.7883 -0.032 View CSV PDB
LK458A 1.0302 -0.0312 View CSV PDB
 
Laboratory of Theory of Biopolymers 2018