Project name: 8ZI7

Status: done

Started: 2026-03-18 09:40:12
Settings
Chain sequence(s) A: RRRIILFPVPFQGHINPMLQQLANVLYSKGFSITIFHTNFNKPKTSNYPHFTFRFILDNDPQDERISNLPTHGPLAGMRRIPIINEHGADELRRELELLMLASEEDEEVSCLITDALWYFAQSVADSLNLRRLVLMTSSLFNFHAHVSKDIQFGFSNWKQGKEIFENITKQTKASSGVIWNSFKELEESELETVIREIPAPSFLIPLPKTVFPWLDQQPSRSVLYVSFGSATTEVDEKDFLEIARGLVDSKQSFLWVVRPGFVKGSTWVEPLPDGFLGERGRIVKWVPQQQEVLAHGAIGAFWTHHSGWNSTLESVCEGVPMIFSDFGLDQPLNARYMSDVLKVGVYLENGWERGEIANAIRRVMVDEEGEYIRQNARVLKQKADVSLMKGGSSYESLESSLVSYISSL
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:02)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:11:27)
[INFO]       Auto_mut: Residue number 85 from chain A and a score of 1.499 (leucine) selected for  
                       automated muatation                                                         (00:11:32)
[INFO]       Auto_mut: Residue number 110 from chain A and a score of 1.424 (leucine) selected for 
                       automated muatation                                                         (00:11:32)
[INFO]       Auto_mut: Residue number 264 from chain A and a score of 1.339 (valine) selected for  
                       automated muatation                                                         (00:11:32)
[INFO]       Auto_mut: Residue number 88 from chain A and a score of 0.668 (methionine) selected   
                       for automated muatation                                                     (00:11:32)
[INFO]       Auto_mut: Residue number 338 from chain A and a score of 0.639 (tryptophan) selected  
                       for automated muatation                                                     (00:11:32)
[INFO]       Auto_mut: Residue number 391 from chain A and a score of 0.629 (valine) selected for  
                       automated muatation                                                         (00:11:32)
[INFO]       Auto_mut: Mutating residue number 85 from chain A (leucine) into glutamic acid        (00:11:32)
[INFO]       Auto_mut: Mutating residue number 85 from chain A (leucine) into aspartic acid        (00:11:32)
[INFO]       Auto_mut: Mutating residue number 110 from chain A (leucine) into glutamic acid       (00:11:32)
[INFO]       Auto_mut: Mutating residue number 85 from chain A (leucine) into arginine             (00:16:42)
[INFO]       Auto_mut: Mutating residue number 85 from chain A (leucine) into lysine               (00:18:08)
[INFO]       Auto_mut: Mutating residue number 110 from chain A (leucine) into lysine              (00:18:09)
[INFO]       Auto_mut: Mutating residue number 110 from chain A (leucine) into aspartic acid       (00:23:13)
[INFO]       Auto_mut: Mutating residue number 264 from chain A (valine) into glutamic acid        (00:23:25)
[INFO]       Auto_mut: Mutating residue number 264 from chain A (valine) into aspartic acid        (00:24:57)
[INFO]       Auto_mut: Mutating residue number 264 from chain A (valine) into lysine               (00:28:15)
[INFO]       Auto_mut: Mutating residue number 110 from chain A (leucine) into arginine            (00:28:28)
[INFO]       Auto_mut: Mutating residue number 264 from chain A (valine) into arginine             (00:31:18)
[INFO]       Auto_mut: Mutating residue number 88 from chain A (methionine) into glutamic acid     (00:33:30)
[INFO]       Auto_mut: Mutating residue number 88 from chain A (methionine) into aspartic acid     (00:33:38)
[INFO]       Auto_mut: Mutating residue number 338 from chain A (tryptophan) into glutamic acid    (00:36:37)
[INFO]       Auto_mut: Mutating residue number 88 from chain A (methionine) into lysine            (00:38:44)
[INFO]       Auto_mut: Mutating residue number 88 from chain A (methionine) into arginine          (00:38:50)
[INFO]       Auto_mut: Mutating residue number 338 from chain A (tryptophan) into lysine           (00:41:51)
[INFO]       Auto_mut: Mutating residue number 338 from chain A (tryptophan) into aspartic acid    (00:45:25)
[INFO]       Auto_mut: Mutating residue number 391 from chain A (valine) into glutamic acid        (00:45:35)
[INFO]       Auto_mut: Mutating residue number 391 from chain A (valine) into aspartic acid        (00:47:14)
[INFO]       Auto_mut: Mutating residue number 391 from chain A (valine) into lysine               (00:51:12)
[INFO]       Auto_mut: Mutating residue number 338 from chain A (tryptophan) into arginine         (00:51:51)
[INFO]       Auto_mut: Mutating residue number 391 from chain A (valine) into arginine             (00:52:36)
[INFO]       Auto_mut: Effect of mutation residue number 85 from chain A (leucine) into glutamic   
                       acid: Energy difference: 0.4555 kcal/mol, Difference in average score from  
                       the base case: -0.0289                                                      (00:58:43)
[INFO]       Auto_mut: Effect of mutation residue number 85 from chain A (leucine) into lysine:    
                       Energy difference: 0.3915 kcal/mol, Difference in average score from the    
                       base case: -0.0293                                                          (00:58:43)
[INFO]       Auto_mut: Effect of mutation residue number 85 from chain A (leucine) into aspartic   
                       acid: Energy difference: 1.3905 kcal/mol, Difference in average score from  
                       the base case: -0.0275                                                      (00:58:43)
[INFO]       Auto_mut: Effect of mutation residue number 85 from chain A (leucine) into arginine:  
                       Energy difference: 0.5001 kcal/mol, Difference in average score from the    
                       base case: -0.0266                                                          (00:58:43)
[INFO]       Auto_mut: Effect of mutation residue number 110 from chain A (leucine) into glutamic  
                       acid: Energy difference: 0.3284 kcal/mol, Difference in average score from  
                       the base case: -0.0287                                                      (00:58:43)
[INFO]       Auto_mut: Effect of mutation residue number 110 from chain A (leucine) into lysine:   
                       Energy difference: -0.1173 kcal/mol, Difference in average score from the   
                       base case: -0.0276                                                          (00:58:43)
[INFO]       Auto_mut: Effect of mutation residue number 110 from chain A (leucine) into aspartic  
                       acid: Energy difference: 0.7415 kcal/mol, Difference in average score from  
                       the base case: -0.0320                                                      (00:58:43)
[INFO]       Auto_mut: Effect of mutation residue number 110 from chain A (leucine) into arginine: 
                       Energy difference: -0.4788 kcal/mol, Difference in average score from the   
                       base case: -0.0351                                                          (00:58:43)
[INFO]       Auto_mut: Effect of mutation residue number 264 from chain A (valine) into glutamic   
                       acid: Energy difference: 0.6900 kcal/mol, Difference in average score from  
                       the base case: -0.0229                                                      (00:58:43)
[INFO]       Auto_mut: Effect of mutation residue number 264 from chain A (valine) into lysine:    
                       Energy difference: -0.6343 kcal/mol, Difference in average score from the   
                       base case: -0.0192                                                          (00:58:43)
[INFO]       Auto_mut: Effect of mutation residue number 264 from chain A (valine) into aspartic   
                       acid: Energy difference: 1.0413 kcal/mol, Difference in average score from  
                       the base case: -0.0240                                                      (00:58:43)
[INFO]       Auto_mut: Effect of mutation residue number 264 from chain A (valine) into arginine:  
                       Energy difference: -0.9891 kcal/mol, Difference in average score from the   
                       base case: -0.0184                                                          (00:58:43)
[INFO]       Auto_mut: Effect of mutation residue number 88 from chain A (methionine) into         
                       glutamic acid: Energy difference: -0.0245 kcal/mol, Difference in average   
                       score from the base case: -0.0122                                           (00:58:43)
[INFO]       Auto_mut: Effect of mutation residue number 88 from chain A (methionine) into lysine: 
                       Energy difference: 0.1096 kcal/mol, Difference in average score from the    
                       base case: -0.0160                                                          (00:58:43)
[INFO]       Auto_mut: Effect of mutation residue number 88 from chain A (methionine) into         
                       aspartic acid: Energy difference: 0.6861 kcal/mol, Difference in average    
                       score from the base case: -0.0108                                           (00:58:43)
[INFO]       Auto_mut: Effect of mutation residue number 88 from chain A (methionine) into         
                       arginine: Energy difference: 0.2796 kcal/mol, Difference in average score   
                       from the base case: -0.0241                                                 (00:58:43)
[INFO]       Auto_mut: Effect of mutation residue number 338 from chain A (tryptophan) into        
                       glutamic acid: Energy difference: 0.5733 kcal/mol, Difference in average    
                       score from the base case: -0.0224                                           (00:58:43)
[INFO]       Auto_mut: Effect of mutation residue number 338 from chain A (tryptophan) into        
                       lysine: Energy difference: 0.4674 kcal/mol, Difference in average score     
                       from the base case: -0.0252                                                 (00:58:43)
[INFO]       Auto_mut: Effect of mutation residue number 338 from chain A (tryptophan) into        
                       aspartic acid: Energy difference: 0.1234 kcal/mol, Difference in average    
                       score from the base case: -0.0245                                           (00:58:43)
[INFO]       Auto_mut: Effect of mutation residue number 338 from chain A (tryptophan) into        
                       arginine: Energy difference: -0.1665 kcal/mol, Difference in average score  
                       from the base case: -0.0219                                                 (00:58:43)
[INFO]       Auto_mut: Effect of mutation residue number 391 from chain A (valine) into glutamic   
                       acid: Energy difference: 0.6319 kcal/mol, Difference in average score from  
                       the base case: -0.0251                                                      (00:58:43)
[INFO]       Auto_mut: Effect of mutation residue number 391 from chain A (valine) into lysine:    
                       Energy difference: -0.0092 kcal/mol, Difference in average score from the   
                       base case: -0.0247                                                          (00:58:43)
[INFO]       Auto_mut: Effect of mutation residue number 391 from chain A (valine) into aspartic   
                       acid: Energy difference: 1.3499 kcal/mol, Difference in average score from  
                       the base case: -0.0226                                                      (00:58:43)
[INFO]       Auto_mut: Effect of mutation residue number 391 from chain A (valine) into arginine:  
                       Energy difference: -0.8741 kcal/mol, Difference in average score from the   
                       base case: -0.0278                                                          (00:58:43)
[INFO]       Main:     Simulation completed successfully.                                          (00:59:01)
Show buried residues
Minimal score value
-4.3459
Maximal score value
1.4987
Average score
-0.834
Total score value
-336.0822
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 -3.6897
13 R A -2.4358
14 R A -1.4035
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 -0.3820
23 Q A -0.6099
24 G A -0.4342
25 H A -0.2394
26 I A -0.3858
27 N A -0.4753
28 P A 0.0000
29 M A 0.0000
30 L A 0.0000
31 Q A -0.6521
32 L A 0.0000
33 A A 0.0000
34 N A -0.9341
35 V A -0.4825
36 L A 0.0000
37 Y A -0.3348
38 S A -0.6822
39 K A -1.2818
40 G A -1.1002
41 F A 0.0000
42 S A -1.0838
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 -1.3021
50 F A -0.7010
51 N A -1.5240
52 K A -1.9359
53 P A -1.8561
54 K A -2.5372
55 T A -1.5971
56 S A -1.3948
57 N A -1.8859
58 Y A -1.0917
59 P A -0.9044
60 H A -0.6729
61 F A 0.0000
62 T A -0.3033
63 F A -0.4100
64 R A -0.7763
65 F A -0.4585
66 I A 0.0000
67 L A -0.6936
68 D A 0.0000
69 N A -1.9439
70 D A -2.7150
71 P A -2.4095
72 Q A -3.1875
73 D A -3.9980
74 E A -3.9854
75 R A -3.5887
76 I A -2.2409
77 S A -2.8003
78 N A -2.6980
79 L A -0.8277
80 P A -0.1294
81 T A -0.2743
82 H A -0.4571
83 G A -0.0585
84 P A 0.3557
85 L A 1.4987
86 A A 0.0000
87 G A 0.5359
88 M A 0.6680
89 R A 0.0000
90 I A 0.0149
91 P A -0.4640
92 I A -0.7506
93 I A 0.0000
94 N A 0.0000
95 E A -2.1873
96 H A -2.1748
97 G A 0.0000
98 A A -2.0471
99 D A -2.9078
100 E A -2.5431
101 L A 0.0000
102 R A -2.4871
103 R A -2.9847
104 E A 0.0000
105 L A 0.0000
106 E A -1.1204
107 L A 0.2612
108 L A 0.2894
109 M A 0.2131
110 L A 1.4238
111 A A 0.2842
112 S A -1.4970
113 E A -3.6349
114 E A -4.2143
115 D A -4.3459
116 E A -4.1010
117 E A -3.5170
118 V A -1.2397
119 S A -0.8565
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 0.5823
127 W A 0.0000
128 Y A -0.2898
129 F A 0.0000
130 A A 0.0000
131 Q A 0.0000
132 S A -1.1010
133 V A 0.0000
134 A A 0.0000
135 D A -2.4513
136 S A -1.4337
137 L A -1.3601
138 N A -1.9910
139 L A 0.0000
140 R A -1.1173
141 R A 0.0000
142 L A 0.0000
143 V A 0.0000
144 L A 0.0000
145 M A 0.1275
146 T A 0.0000
147 S A -0.0948
148 S A 0.0000
149 L A 0.0000
150 F A 0.0982
151 N A -0.2002
152 F A 0.0000
153 H A -0.2251
154 A A -0.3941
155 H A -0.1228
156 V A -0.0706
157 S A -0.1064
188 K A -1.9211
189 D A -1.4923
190 I A -0.8241
191 Q A -0.7158
192 F A 0.4030
193 G A -0.4896
194 F A 0.0000
195 S A -0.7851
196 N A -1.5397
197 W A -1.8312
198 K A -3.1258
199 Q A -2.8939
200 G A 0.0000
201 K A -2.8096
202 E A -3.1375
203 I A -1.4420
204 F A -1.4408
205 E A -2.2875
206 N A -1.6300
207 I A -0.9568
208 T A -1.5001
209 K A -2.3266
210 Q A -1.3686
211 T A 0.0000
212 K A -1.5920
213 A A -1.0451
214 S A 0.0000
215 S A -0.2922
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 -1.7665
224 E A -1.5700
225 L A 0.0000
226 E A 0.0000
227 E A -2.6543
228 S A -1.5867
229 E A 0.0000
230 L A -1.8195
231 E A -2.6784
232 T A -1.9028
233 V A 0.0000
234 I A -1.5145
235 R A -2.8169
236 E A -2.3623
237 I A 0.0000
238 P A -1.1321
239 A A 0.0000
240 P A -0.3948
241 S A -0.1667
242 F A -0.2987
243 L A 0.0000
244 I A 0.0000
245 P A 0.0000
246 L A 0.0000
247 P A 0.0000
248 K A -1.1956
263 T A 0.5989
264 V A 1.3391
265 F A 0.2461
266 P A -0.4852
267 W A -0.6979
268 L A 0.0000
269 D A -2.2295
270 Q A -2.2098
271 Q A -1.7470
272 P A -1.3949
273 S A -1.4888
274 R A -1.4053
275 S A -0.7582
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 -0.2824
283 S A -0.4799
284 A A -0.6251
285 T A 0.0000
286 E A -1.6279
287 V A 0.0000
288 D A -2.8742
289 E A -3.3871
290 K A -3.0009
291 D A -2.6072
292 F A 0.0000
293 L A -1.7976
294 E A -2.2296
295 I A 0.0000
296 A A 0.0000
297 R A -2.3384
298 G A 0.0000
299 L A 0.0000
300 V A -1.0434
301 D A -2.6369
302 S A 0.0000
303 K A -2.1641
304 Q A -1.1225
305 S A -1.1858
306 F A 0.0000
307 L A 0.0000
308 W A 0.0000
309 V A -0.0184
310 V A 0.0000
311 R A -0.5451
312 P A -0.6103
313 G A -0.9039
314 F A 0.0000
315 V A 0.0000
316 K A -2.7860
317 G A -1.8411
318 S A -1.4406
319 T A -0.7481
320 W A -0.7683
321 V A -0.7274
322 E A -2.0298
323 P A -1.4798
324 L A -1.0270
325 P A -1.3921
326 D A -2.1832
327 G A -1.4128
328 F A -0.8532
329 L A -0.5949
330 G A -1.5184
331 E A -2.4092
332 R A -1.9478
333 G A -1.2535
334 R A -1.1853
335 I A 0.0000
336 V A -0.2492
337 K A -0.5993
338 W A 0.6395
339 V A 0.3494
340 P A -0.2510
341 Q A -0.5361
342 Q A -1.2205
343 E A -1.2900
344 V A 0.0000
345 L A 0.0000
346 A A -0.8222
347 H A -0.9259
348 G A -1.0675
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 -0.4135
357 S A -0.6261
358 G A -0.5295
359 W A -0.0991
360 N A 0.0000
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 -1.7159
369 G A -1.5320
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 -1.1771
377 F A -0.5573
378 G A -0.1715
379 L A 0.5862
380 D A -1.2591
381 Q A -0.9511
382 P A -1.0694
383 L A 0.0000
384 N A -0.9147
385 A A 0.0000
386 R A -1.3291
387 Y A 0.0000
388 M A 0.0000
389 S A -0.8190
390 D A -1.2996
391 V A 0.6289
392 L A 0.1245
393 K A -0.7182
394 V A 0.0000
395 G A 0.0000
396 V A -0.6556
397 Y A -1.0062
398 L A 0.0000
399 E A -2.7462
400 N A -2.5746
401 G A -2.0201
402 W A -1.9097
403 E A -2.5547
404 R A -3.1706
405 G A -2.2055
406 E A -2.1836
407 I A 0.0000
408 A A 0.0000
409 N A -2.2140
410 A A 0.0000
411 I A 0.0000
412 R A -1.7608
413 R A -2.1370
414 V A 0.0000
415 M A -0.8710
416 V A -0.8203
417 D A -2.7935
418 E A -3.4683
419 E A -3.3648
420 G A 0.0000
421 E A -2.9726
422 Y A -1.5099
423 I A 0.0000
424 R A -1.5567
425 Q A -1.9676
426 N A -1.3033
427 A A 0.0000
428 R A -2.3621
429 V A -0.8187
430 L A -1.0135
431 K A -1.7813
432 Q A -1.5161
433 K A -0.8646
434 A A 0.0000
435 D A -0.5080
436 V A 0.4552
437 S A 0.0000
438 L A 0.1604
439 M A 0.1260
440 K A -1.5566
441 G A -1.2136
442 G A -0.5723
443 S A -0.9634
444 S A 0.0000
445 Y A -1.1369
446 E A -2.5443
447 S A -1.3107
448 L A -1.1465
449 E A -2.3914
450 S A -1.2776
451 L A 0.0000
452 V A -0.7801
453 S A -0.3989
454 Y A 0.0680
455 I A 0.0000
456 S A 0.0055
457 S A 0.1779
458 L A 0.5239
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
VR391A -0.8741 -0.0278 View CSV PDB
LR110A -0.4788 -0.0351 View CSV PDB
VR264A -0.9891 -0.0184 View CSV PDB
VK264A -0.6343 -0.0192 View CSV PDB
LK110A -0.1173 -0.0276 View CSV PDB
WR338A -0.1665 -0.0219 View CSV PDB
VK391A -0.0092 -0.0247 View CSV PDB
ME88A -0.0245 -0.0122 View CSV PDB
WD338A 0.1234 -0.0245 View CSV PDB
MK88A 0.1096 -0.016 View CSV PDB
LK85A 0.3915 -0.0293 View CSV PDB
LE85A 0.4555 -0.0289 View CSV PDB
 
Laboratory of Theory of Biopolymers 2018