Project name: 9d2bbda2d79c08f

Status: done

Started: 2026-07-03 07:42:43
Settings
Chain sequence(s) A: QYYKKIDTKEEEILESARRTLAYDMMMLFYKGNQSGEIPGILPGPPTEHKGDYYWWEGGAMMGTYVDDYWHLTGDPSYNHVIMMEGMMLHQVGPNADYQPPNHTASLGNDDQGFWGMMSAMLAAENKFPNPPDDKPQWLALAQAVWTTQASPERHDGTCNGGLRWQIPPTNAGYNYKNTIANACFFDLLGARLARYTKNNNTYAEWAEEKIFDWLYAVGYIDHETWAVYDGGHVEHNCTDINRRAQFSYNAALLLHGAAFMWNYTEDQKWKKDRVDNLLTGILRDFFKDGVVFEIPCEGRQGACTADMLTFKGYYVHRWMAVVTQIIAPHTKDRILPVVLRTSAEAAVKQCVGPPTGRRCGFYWKSGKFVDPSVDHTSGAGEAMMSVLAAVSSSSLLIEYAEPPATNETGISRGDPNAGMRSRGAAQHF
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                                          (00:06:32)
[INFO]       Auto_mut: Residue number 55 from chain A and a score of 1.304 (leucine) selected for  
                       automated muatation                                                         (00:06:35)
[INFO]       Auto_mut: Residue number 441 from chain A and a score of 0.994 (phenylalanine)        
                       selected for automated muatation                                            (00:06:35)
[INFO]       Auto_mut: Residue number 51 from chain A and a score of 0.944 (tyrosine) selected for 
                       automated muatation                                                         (00:06:35)
[INFO]       Auto_mut: Residue number 54 from chain A and a score of 0.917 (methionine) selected   
                       for automated muatation                                                     (00:06:35)
[INFO]       Auto_mut: Residue number 56 from chain A and a score of 0.676 (phenylalanine)         
                       selected for automated muatation                                            (00:06:35)
[INFO]       Auto_mut: Residue number 313 from chain A and a score of 0.525 (isoleucine) selected  
                       for automated muatation                                                     (00:06:35)
[INFO]       Auto_mut: Mutating residue number 55 from chain A (leucine) into glutamic acid        (00:06:35)
[INFO]       Auto_mut: Mutating residue number 55 from chain A (leucine) into aspartic acid        (00:06:35)
[INFO]       Auto_mut: Mutating residue number 441 from chain A (phenylalanine) into glutamic acid 
                       Mutating residue number 441 from chain A (phenylalanine) into glutamic acid (00:06:35)
[INFO]       Auto_mut: Mutating residue number 441 from chain A (phenylalanine) into lysine        (00:10:25)
[INFO]       Auto_mut: Mutating residue number 55 from chain A (leucine) into arginine             (00:10:35)
[INFO]       Auto_mut: Mutating residue number 55 from chain A (leucine) into lysine               (00:10:47)
[INFO]       Auto_mut: Mutating residue number 441 from chain A (phenylalanine) into aspartic acid 
                       Mutating residue number 441 from chain A (phenylalanine) into aspartic acid (00:14:41)
[INFO]       Auto_mut: Mutating residue number 51 from chain A (tyrosine) into glutamic acid       (00:15:09)
[INFO]       Auto_mut: Mutating residue number 51 from chain A (tyrosine) into aspartic acid       (00:15:23)
[INFO]       Auto_mut: Mutating residue number 441 from chain A (phenylalanine) into arginine      (00:18:50)
[INFO]       Auto_mut: Mutating residue number 51 from chain A (tyrosine) into arginine            (00:19:39)
[INFO]       Auto_mut: Mutating residue number 51 from chain A (tyrosine) into lysine              (00:19:40)
[INFO]       Auto_mut: Mutating residue number 54 from chain A (methionine) into glutamic acid     (00:23:05)
[INFO]       Auto_mut: Mutating residue number 54 from chain A (methionine) into aspartic acid     (00:24:13)
[INFO]       Auto_mut: Mutating residue number 56 from chain A (phenylalanine) into glutamic acid  
                       Mutating residue number 56 from chain A (phenylalanine) into glutamic acid  (00:25:16)
[INFO]       Auto_mut: Mutating residue number 54 from chain A (methionine) into lysine            (00:27:24)
[INFO]       Auto_mut: Mutating residue number 54 from chain A (methionine) into arginine          (00:28:30)
[INFO]       Auto_mut: Mutating residue number 56 from chain A (phenylalanine) into lysine         (00:29:50)
[INFO]       Auto_mut: Mutating residue number 56 from chain A (phenylalanine) into aspartic acid  
                       Mutating residue number 56 from chain A (phenylalanine) into aspartic acid  (00:32:47)
[INFO]       Auto_mut: Mutating residue number 313 from chain A (isoleucine) into glutamic acid    (00:33:55)
[INFO]       Auto_mut: Mutating residue number 313 from chain A (isoleucine) into aspartic acid    (00:36:03)
[INFO]       Auto_mut: Mutating residue number 56 from chain A (phenylalanine) into arginine       (00:38:07)
[INFO]       Auto_mut: Mutating residue number 313 from chain A (isoleucine) into lysine           (00:38:59)
[INFO]       Auto_mut: Mutating residue number 313 from chain A (isoleucine) into arginine         (00:40:04)
[INFO]       Auto_mut: Effect of mutation residue number 55 from chain A (leucine) into glutamic   
                       acid: Energy difference: 1.0064 kcal/mol, Difference in average score from  
                       the base case: -0.0193                                                      (00:43:56)
[INFO]       Auto_mut: Effect of mutation residue number 55 from chain A (leucine) into lysine:    
                       Energy difference: 0.6086 kcal/mol, Difference in average score from the    
                       base case: -0.0133                                                          (00:43:56)
[INFO]       Auto_mut: Effect of mutation residue number 55 from chain A (leucine) into aspartic   
                       acid: Energy difference: 1.7948 kcal/mol, Difference in average score from  
                       the base case: -0.0142                                                      (00:43:56)
[INFO]       Auto_mut: Effect of mutation residue number 55 from chain A (leucine) into arginine:  
                       Energy difference: -0.3341 kcal/mol, Difference in average score from the   
                       base case: -0.0073                                                          (00:43:56)
[INFO]       Auto_mut: Effect of mutation residue number 441 from chain A (phenylalanine) into     
                       glutamic acid: Energy difference: 2.5453 kcal/mol, Difference in average    
                       score from the base case: -0.0260                                           (00:43:56)
[INFO]       Auto_mut: Effect of mutation residue number 441 from chain A (phenylalanine) into     
                       lysine: Energy difference: 1.5651 kcal/mol, Difference in average score     
                       from the base case: -0.0241                                                 (00:43:57)
[INFO]       Auto_mut: Effect of mutation residue number 441 from chain A (phenylalanine) into     
                       aspartic acid: Energy difference: 2.7886 kcal/mol, Difference in average    
                       score from the base case: -0.0267                                           (00:43:57)
[INFO]       Auto_mut: Effect of mutation residue number 441 from chain A (phenylalanine) into     
                       arginine: Energy difference: 0.9382 kcal/mol, Difference in average score   
                       from the base case: -0.0207                                                 (00:43:57)
[INFO]       Auto_mut: Effect of mutation residue number 51 from chain A (tyrosine) into glutamic  
                       acid: Energy difference: 1.0062 kcal/mol, Difference in average score from  
                       the base case: -0.0170                                                      (00:43:57)
[INFO]       Auto_mut: Effect of mutation residue number 51 from chain A (tyrosine) into lysine:   
                       Energy difference: 0.0336 kcal/mol, Difference in average score from the    
                       base case: -0.0134                                                          (00:43:57)
[INFO]       Auto_mut: Effect of mutation residue number 51 from chain A (tyrosine) into aspartic  
                       acid: Energy difference: 1.3818 kcal/mol, Difference in average score from  
                       the base case: -0.0136                                                      (00:43:57)
[INFO]       Auto_mut: Effect of mutation residue number 51 from chain A (tyrosine) into arginine: 
                       Energy difference: 0.0043 kcal/mol, Difference in average score from the    
                       base case: -0.0168                                                          (00:43:57)
[INFO]       Auto_mut: Effect of mutation residue number 54 from chain A (methionine) into         
                       glutamic acid: Energy difference: 3.4036 kcal/mol, Difference in average    
                       score from the base case: 0.0001                                            (00:43:57)
[INFO]       Auto_mut: Effect of mutation residue number 54 from chain A (methionine) into lysine: 
                       Energy difference: 3.0812 kcal/mol, Difference in average score from the    
                       base case: 0.0035                                                           (00:43:57)
[INFO]       Auto_mut: Effect of mutation residue number 54 from chain A (methionine) into         
                       aspartic acid: Energy difference: 4.5627 kcal/mol, Difference in average    
                       score from the base case: 0.0012                                            (00:43:57)
[INFO]       Auto_mut: Effect of mutation residue number 54 from chain A (methionine) into         
                       arginine: Energy difference: 3.4273 kcal/mol, Difference in average score   
                       from the base case: 0.0049                                                  (00:43:57)
[INFO]       Auto_mut: Effect of mutation residue number 56 from chain A (phenylalanine) into      
                       glutamic acid: Energy difference: 2.4189 kcal/mol, Difference in average    
                       score from the base case: -0.0075                                           (00:43:57)
[INFO]       Auto_mut: Effect of mutation residue number 56 from chain A (phenylalanine) into      
                       lysine: Energy difference: 0.5082 kcal/mol, Difference in average score     
                       from the base case: -0.0043                                                 (00:43:57)
[INFO]       Auto_mut: Effect of mutation residue number 56 from chain A (phenylalanine) into      
                       aspartic acid: Energy difference: 2.8697 kcal/mol, Difference in average    
                       score from the base case: -0.0063                                           (00:43:57)
[INFO]       Auto_mut: Effect of mutation residue number 56 from chain A (phenylalanine) into      
                       arginine: Energy difference: 0.6302 kcal/mol, Difference in average score   
                       from the base case: -0.0036                                                 (00:43:57)
[INFO]       Auto_mut: Effect of mutation residue number 313 from chain A (isoleucine) into        
                       glutamic acid: Energy difference: 2.1014 kcal/mol, Difference in average    
                       score from the base case: -0.0153                                           (00:43:57)
[INFO]       Auto_mut: Effect of mutation residue number 313 from chain A (isoleucine) into        
                       lysine: Energy difference: 0.1551 kcal/mol, Difference in average score     
                       from the base case: -0.0074                                                 (00:43:57)
[INFO]       Auto_mut: Effect of mutation residue number 313 from chain A (isoleucine) into        
                       aspartic acid: Energy difference: 2.4467 kcal/mol, Difference in average    
                       score from the base case: -0.0152                                           (00:43:57)
[INFO]       Auto_mut: Effect of mutation residue number 313 from chain A (isoleucine) into        
                       arginine: Energy difference: 0.0904 kcal/mol, Difference in average score   
                       from the base case: -0.0051                                                 (00:43:57)
[INFO]       Main:     Simulation completed successfully.                                          (00:44:08)
Show buried residues
Minimal score value
-3.6028
Maximal score value
1.304
Average score
-0.6874
Total score value
-281.8242
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
32 Q A -1.5407
33 Y A -0.4883
34 Y A 0.0000
35 K A -3.1092
36 I A 0.0000
37 D A -3.0159
38 T A -2.6851
39 K A -2.5619
40 E A -3.5190
41 E A -3.6028
42 I A 0.0000
43 L A -2.4464
44 E A -3.4213
45 S A 0.0000
46 A A 0.0000
47 R A -2.1411
48 T A -0.9682
49 L A 0.0000
50 A A 0.0000
51 Y A 0.9436
52 D A 0.4648
53 M A 0.0000
54 M A 0.9173
55 L A 1.3040
56 F A 0.6758
57 Y A 0.0000
58 K A -1.7514
59 G A 0.0000
60 N A -2.4097
61 Q A -2.4985
62 S A -1.6990
63 G A -1.6305
64 E A -2.0588
65 I A -0.2707
66 P A -0.9760
67 G A 0.0000
68 I A 0.0828
69 L A 0.0000
70 P A -0.9063
71 G A -1.4981
72 P A -1.3738
73 P A -1.7323
74 T A -1.6202
75 E A -3.0154
76 H A -2.9054
77 K A -3.0278
78 G A -1.8302
79 D A -1.4339
80 Y A 0.0000
81 Y A 0.3587
82 W A 0.0000
83 W A 0.0000
84 E A 0.0000
85 G A 0.0000
86 G A 0.0000
87 A A 0.0000
88 M A 0.0000
89 M A 0.0000
90 G A 0.0000
91 T A 0.0000
92 Y A 0.0000
93 V A 0.0000
94 D A 0.0000
95 Y A 0.0000
96 W A -0.2907
97 H A -0.5088
98 L A 0.0000
99 T A -0.5650
100 G A -0.4808
101 D A 0.0000
102 P A -0.5357
103 S A -0.4594
104 Y A -0.0708
105 N A -0.7965
106 H A -1.5385
107 V A 0.0000
108 I A 0.0000
109 M A -1.2712
110 E A -2.0207
111 G A 0.0000
112 M A 0.0000
113 L A -0.9801
114 H A -1.0012
115 Q A 0.0000
116 V A -0.2950
117 G A -0.5635
118 P A -0.6187
119 N A -0.7617
120 A A -0.5031
121 D A 0.0000
122 Y A 0.0000
123 Q A 0.0000
124 P A 0.0000
125 P A -1.0135
126 N A -1.5181
127 H A -0.8806
128 T A -0.6349
129 A A -0.3426
130 S A -0.2806
131 L A 0.0000
132 G A 0.0000
133 N A 0.0000
134 D A -0.2486
135 D A -0.1872
136 Q A 0.0000
137 G A 0.0000
138 F A 0.0000
139 W A 0.0000
140 G A 0.0000
141 M A 0.0000
142 S A 0.0000
143 A A 0.0000
144 M A 0.0000
145 L A 0.0101
146 A A 0.0000
147 A A 0.0000
148 E A 0.0000
149 N A 0.0000
150 K A -0.7700
151 F A 0.0000
152 P A -0.9022
153 N A -1.8922
154 P A 0.0000
155 P A -2.3533
156 D A -3.3384
157 D A -3.3029
158 K A -2.7713
159 P A -1.9134
160 Q A -1.9284
161 W A 0.0000
162 L A 0.0000
163 A A -1.3148
164 L A 0.0000
165 A A 0.0000
166 Q A -0.6519
167 A A 0.0000
168 V A 0.0000
169 W A 0.0000
170 T A -0.1254
171 T A 0.0000
172 Q A 0.0000
173 A A -0.1655
174 S A -0.2457
175 P A -0.7383
176 E A -0.6111
177 R A 0.0000
178 H A -1.1163
179 D A -1.5248
180 G A -1.3510
181 T A -1.6628
182 C A 0.0000
183 N A -1.7629
184 G A -1.2907
185 G A 0.0000
186 L A 0.0000
187 R A -0.2640
188 W A 0.1017
189 Q A -0.1325
190 I A 0.0000
191 P A 0.1519
192 P A -0.0627
193 T A -0.2607
194 N A -0.2400
195 A A -0.0914
196 G A -0.1751
197 Y A -0.1169
198 N A -0.8826
199 Y A 0.0000
200 K A 0.0000
201 N A 0.0000
202 T A 0.0000
203 I A 0.0000
204 A A 0.0000
205 N A 0.0000
206 A A 0.0000
207 C A 0.0000
208 F A 0.0000
209 F A 0.0000
210 D A 0.0000
211 L A 0.0000
212 G A 0.0000
213 A A 0.0000
214 R A 0.0000
215 L A 0.0000
216 A A 0.0000
217 R A -1.2819
218 Y A 0.0000
219 T A -2.0267
220 K A -2.8825
221 N A -2.5411
222 N A -2.6070
223 T A -1.7688
224 Y A 0.0000
225 A A 0.0000
226 E A -2.7350
227 W A -1.7665
228 A A 0.0000
229 E A -2.2411
230 K A -2.8512
231 I A 0.0000
232 F A 0.0000
233 D A -2.2877
234 W A 0.0000
235 L A 0.0000
236 Y A -0.5859
237 A A -0.4466
238 V A -0.2217
239 G A -0.1450
240 Y A 0.0000
241 I A 0.0000
242 D A -1.2003
243 H A -1.6264
244 E A -2.2861
245 T A -1.3802
246 W A -0.9161
247 A A 0.0000
248 V A 0.0000
249 Y A 0.0000
250 D A -0.8844
251 G A 0.0000
252 G A 0.0000
253 H A -1.6718
254 V A -2.0109
255 E A -2.8463
256 H A -2.7034
257 N A -2.5416
258 C A 0.0000
259 T A -1.2869
260 D A -1.6637
261 I A -1.1726
262 N A -1.7468
263 R A -2.2737
264 A A -1.0625
265 Q A -0.6154
266 F A 0.0263
267 S A 0.0000
268 Y A 0.0000
269 N A 0.0000
270 A A 0.0000
271 A A 0.0000
272 L A 0.0000
273 L A 0.0000
274 L A 0.0000
275 H A 0.0000
276 G A 0.0000
277 A A 0.0000
278 A A 0.0000
279 F A 0.0000
280 M A 0.0000
281 W A -1.5198
282 N A -1.1226
283 Y A -1.0872
284 T A -1.5986
285 E A -2.6749
286 D A -2.5878
287 Q A -2.7528
288 K A -2.3324
289 W A 0.0000
290 K A -2.3307
291 D A -2.2496
292 R A -1.6275
293 V A 0.0000
294 D A -1.4260
295 N A -1.4565
296 L A 0.0000
297 L A 0.0000
298 T A -0.8027
299 G A 0.0000
300 I A 0.0000
301 L A -0.6640
302 R A -1.5165
303 D A -0.8571
304 F A 0.0000
305 F A 0.0000
306 K A -1.8599
307 D A -2.2618
308 G A -1.3511
309 V A 0.0000
310 V A 0.0000
311 F A -0.2480
312 E A 0.0000
313 I A 0.5254
314 P A -0.1720
315 C A 0.0000
316 E A 0.0000
317 G A -1.4769
318 R A -2.4723
319 Q A -1.7021
320 G A -1.1593
321 A A -0.8479
322 C A 0.0000
323 T A -0.4330
324 A A -0.4269
325 D A -0.4629
326 M A -0.1066
327 L A 0.0000
328 T A 0.0000
329 F A 0.0000
330 K A 0.0000
331 G A 0.0000
332 Y A 0.0000
333 V A 0.0000
334 H A 0.0000
335 R A 0.0000
336 W A 0.0000
337 M A 0.0000
338 A A 0.0000
339 V A -0.4773
340 V A 0.0000
341 T A 0.0000
342 Q A -1.2027
343 I A 0.0000
344 A A 0.0000
345 P A -1.1148
346 H A -1.3254
347 T A 0.0000
348 K A -2.3951
349 D A -2.6202
350 R A -1.8310
351 I A 0.0000
352 L A -1.0813
353 P A -0.8376
354 V A -0.6354
355 L A 0.0000
356 R A -0.5332
357 T A -0.8009
358 S A 0.0000
359 A A 0.0000
360 E A -1.7891
361 A A 0.0000
362 A A 0.0000
363 V A 0.0000
364 K A -2.6389
365 Q A 0.0000
366 C A 0.0000
367 V A -0.2795
368 G A 0.0000
369 P A -0.5694
370 P A -0.5350
371 T A -0.4042
372 G A -0.3778
373 R A -0.4961
374 R A -0.4454
375 C A 0.0000
376 G A 0.0000
377 F A 0.0000
378 Y A 0.0000
379 W A 0.0000
380 K A -2.0170
381 S A -1.2127
382 G A -1.9351
383 K A -2.1226
384 F A -0.8604
385 V A -0.4538
386 D A -0.9107
387 P A 0.0000
388 S A -0.5984
389 V A -0.2539
390 D A 0.0000
391 H A -1.1319
392 T A 0.0000
393 S A -0.4666
394 G A 0.0000
395 A A 0.0000
396 G A 0.0000
397 E A 0.0000
398 A A 0.0000
399 M A 0.0000
400 S A 0.0000
401 V A 0.0000
402 L A 0.0000
403 A A 0.0000
404 A A 0.0000
405 V A 0.0000
406 S A 0.0000
407 S A 0.0000
408 L A -0.1781
409 L A 0.0000
410 I A 0.0000
411 E A -1.5434
412 Y A -0.1128
413 A A -0.9309
414 E A -1.9559
415 P A -1.2358
416 P A 0.0000
417 A A -1.0909
418 T A -1.5773
419 N A -2.5502
420 E A -2.5077
421 T A -1.2399
422 G A -1.0193
423 I A -0.2747
424 S A -1.1717
425 R A -2.3496
426 G A -2.1466
427 D A -2.1021
428 P A -1.3409
429 N A -1.6741
430 A A 0.0000
431 G A -0.6816
432 M A -0.5836
433 R A -1.6693
434 S A -1.7707
435 R A -2.6299
436 G A -1.4866
437 A A -0.7475
438 A A -0.6102
439 Q A -1.5909
440 H A -0.9254
441 F A 0.9942
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
LR55A -0.3341 -0.0073 View CSV PDB
YR51A 0.0043 -0.0168 View CSV PDB
YK51A 0.0336 -0.0134 View CSV PDB
IR313A 0.0904 -0.0051 View CSV PDB
IK313A 0.1551 -0.0074 View CSV PDB
FR441A 0.9382 -0.0207 View CSV PDB
LK55A 0.6086 -0.0133 View CSV PDB
FK441A 1.5651 -0.0241 View CSV PDB
FK56A 0.5082 -0.0043 View CSV PDB
FR56A 0.6302 -0.0036 View CSV PDB
ME54A 3.4036 0.0001 View CSV PDB
MD54A 4.5627 0.0012 View CSV PDB
 
Laboratory of Theory of Biopolymers 2018