Project name: 37e3b4128b1d7be

Status: done

Started: 2025-05-13 20:49:42
Chain sequence(s) A: NIANSIDILQEKEGHLDFVIIPHYTFLDYYKHLSYNSIYHKSSTYGKYIAVDAFIKKINEAYDKVKSKCNDIKNDLIATIKKLEHPYDINNKNRAFKKMMDEYNTKKKKLIKCIKNHENDFNKICMDMKNYGTNLFEQLSCYNNNFCNTNGIRYHYDEYIHKLILSVKSKNLNKDLSDMTNILQQSELLLTNLNKKMGSYIYIDTIKFIHKEMKHIFNRIEYHTKIINDKTKIIQDKIKLNIWRTFQKDELLKRILDMSNEYSLFITSDHLRQMLYNTFYSKEKHLNNIFHHLIYVLQM
B: QVQLQESGPGLVKPSETLSLTCTVSGGPISSYYWNWIRQPPGKGLEWIGHFYHSGSTNYNPSLKSRVTISVDTSKNQFYLNLSSVTAADSAVYFCARQVTMIQGLIDSSWGQGMLVTVSGSDIQMTQSPSSLSASVGDRVTITCQASQDINNSLNWYQQKPGKALKLLIYDVSNLETGVPSRFSGEGSGTDFSLIISSLQPEDIATYYCQQYEALPLTFGGGTKVEIK
input PDB
Selected Chain(s) A,B
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations No
alphaCutter usage No
Dynamic mode No
Automated mutations Yes
Downloads Download all the data
Simulation log 
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:08:22)
[INFO]       AutoMutEv:Residue number 451 from chain A and a score of 2.359 (valine) selected for  
                       automated mutation                                                          (00:08:25)
[INFO]       AutoMutEv:Residue number 450 from chain A and a score of 2.163 (tyrosine) selected    
                       for automated mutation                                                      (00:08:25)
[INFO]       AutoMutEv:Residue number 204 from chain A and a score of 1.949 (isoleucine) selected  
                       for automated mutation                                                      (00:08:25)
[INFO]       AutoMutEv:Residue number 114 from chain B and a score of 1.781 (leucine) selected for 
                       automated mutation                                                          (00:08:25)
[INFO]       AutoMutEv:Residue number 449 from chain A and a score of 1.647 (isoleucine) selected  
                       for automated mutation                                                      (00:08:25)
[INFO]       AutoMutEv:Residue number 242 from chain A and a score of 1.621 (tyrosine) selected    
                       for automated mutation                                                      (00:08:25)
[INFO]       AutoMutEv:Mutating residue number 451 from chain A (valine) into methionine           (00:08:25)
[INFO]       AutoMutEv:Mutating residue number 451 from chain A (valine) into threonine            (00:08:25)
[INFO]       AutoMutEv:Mutating residue number 450 from chain A (tyrosine) into cysteine           (00:08:25)
[INFO]       AutoMutEv:Mutating residue number 450 from chain A (tyrosine) into tryptophan         (00:08:41)
[INFO]       AutoMutEv:Mutating residue number 450 from chain A (tyrosine) into histidine          (00:08:47)
[INFO]       AutoMutEv:Mutating residue number 451 from chain A (valine) into alanine              (00:08:49)
[INFO]       AutoMutEv:Mutating residue number 204 from chain A (isoleucine) into threonine        (00:08:57)
[INFO]       AutoMutEv:Mutating residue number 204 from chain A (isoleucine) into leucine          (00:09:07)
[INFO]       AutoMutEv:Mutating residue number 449 from chain A (isoleucine) into threonine        (00:09:11)
[INFO]       AutoMutEv:Mutating residue number 204 from chain A (isoleucine) into methionine       (00:09:13)
[INFO]       AutoMutEv:Mutating residue number 114 from chain B (leucine) into methionine          (00:09:24)
[INFO]       AutoMutEv:Mutating residue number 449 from chain A (isoleucine) into methionine       (00:09:27)
[INFO]       AutoMutEv:Mutating residue number 449 from chain A (isoleucine) into leucine          (00:09:34)
[INFO]       AutoMutEv:Mutating residue number 242 from chain A (tyrosine) into cysteine           (00:09:41)
[INFO]       AutoMutEv:Mutating residue number 242 from chain A (tyrosine) into histidine          (00:09:50)
[INFO]       AutoMutEv:Mutating residue number 242 from chain A (tyrosine) into tryptophan         (00:09:57)
[INFO]       AutoMutEv:Effect of mutation residue number 451 from chain A (valine) into threonine: 
                       Energy difference: 0.6048 kcal/mol, Difference in average score from the    
                       base case: -0.0106                                                          (00:10:15)
[INFO]       AutoMutEv:Effect of mutation residue number 451 from chain A (valine) into alanine:   
                       Energy difference: 0.3867 kcal/mol, Difference in average score from the    
                       base case: -0.0113                                                          (00:10:15)
[INFO]       AutoMutEv:Effect of mutation residue number 451 from chain A (valine) into            
                       methionine: Energy difference: 1.0805 kcal/mol, Difference in average score 
                       from the base case: -0.0033                                                 (00:10:15)
[INFO]       AutoMutEv:Effect of mutation residue number 450 from chain A (tyrosine) into          
                       histidine: Energy difference: 0.8894 kcal/mol, Difference in average score  
                       from the base case: -0.0134                                                 (00:10:15)
[INFO]       AutoMutEv:Effect of mutation residue number 450 from chain A (tyrosine) into          
                       cysteine: Energy difference: 1.1560 kcal/mol, Difference in average score   
                       from the base case: 0.0017                                                  (00:10:15)
[INFO]       AutoMutEv:Effect of mutation residue number 450 from chain A (tyrosine) into          
                       tryptophan: Energy difference: -0.0663 kcal/mol, Difference in average      
                       score from the base case: -0.0008                                           (00:10:15)
[INFO]       AutoMutEv:Effect of mutation residue number 204 from chain A (isoleucine) into        
                       threonine: Energy difference: -0.1776 kcal/mol, Difference in average score 
                       from the base case: -0.0129                                                 (00:10:15)
[INFO]       AutoMutEv:Effect of mutation residue number 204 from chain A (isoleucine) into        
                       methionine: Energy difference: 0.0966 kcal/mol, Difference in average score 
                       from the base case: -0.0043                                                 (00:10:15)
[INFO]       AutoMutEv:Effect of mutation residue number 204 from chain A (isoleucine) into        
                       leucine: Energy difference: 0.0563 kcal/mol, Difference in average score    
                       from the base case: -0.0028                                                 (00:10:15)
[INFO]       AutoMutEv:Effect of mutation residue number 114 from chain B (leucine) into           
                       methionine: Energy difference: -0.7813 kcal/mol, Difference in average      
                       score from the base case: -0.0071                                           (00:10:15)
[INFO]       AutoMutEv:Effect of mutation residue number 449 from chain A (isoleucine) into        
                       threonine: Energy difference: 1.5956 kcal/mol, Difference in average score  
                       from the base case: -0.0065                                                 (00:10:15)
[INFO]       AutoMutEv:Effect of mutation residue number 449 from chain A (isoleucine) into        
                       methionine: Energy difference: -0.0271 kcal/mol, Difference in average      
                       score from the base case: -0.0027                                           (00:10:15)
[INFO]       AutoMutEv:Effect of mutation residue number 449 from chain A (isoleucine) into        
                       leucine: Energy difference: -0.2573 kcal/mol, Difference in average score   
                       from the base case: -0.0007                                                 (00:10:15)
[INFO]       AutoMutEv:Effect of mutation residue number 242 from chain A (tyrosine) into          
                       histidine: Energy difference: 0.5687 kcal/mol, Difference in average score  
                       from the base case: -0.0145                                                 (00:10:15)
[INFO]       AutoMutEv:Effect of mutation residue number 242 from chain A (tyrosine) into          
                       cysteine: Energy difference: 1.1155 kcal/mol, Difference in average score   
                       from the base case: -0.0046                                                 (00:10:15)
[INFO]       AutoMutEv:Effect of mutation residue number 242 from chain A (tyrosine) into          
                       tryptophan: Energy difference: -1.0514 kcal/mol, Difference in average      
                       score from the base case: -0.0022                                           (00:10:15)
[INFO]       Main:     Simulation completed successfully.                                          (00:10:24)
Show buried residues
Minimal score value
-4.0016
Maximal score value
2.3587
Average score
-0.8266
Total score value
-434.7765
Download the table (csv)

The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan4D score mutation
156 N A -1.6087
157 I A -1.0016
158 A A -1.5583
159 N A -1.4129
160 S A -0.6274
161 I A 0.0278
162 D A 0.0000
163 I A -0.0519
164 L A 0.0000
165 Q A 0.0000
166 E A -2.6082
167 K A -3.4877
168 E A -3.6845
169 G A -2.6675
170 H A -2.9072
171 L A 0.0000
172 D A -1.3536
173 F A 0.0000
174 V A 0.2198
175 I A 0.0000
176 I A 0.4308
177 P A 0.2974
178 H A 0.0000
179 Y A 0.7378
180 T A 0.5157
181 F A 0.6222
182 L A 0.2960
183 D A 0.0000
184 Y A -0.0517
185 Y A 0.0000
186 K A -0.4204
187 H A 0.0000
188 L A 0.0000
189 S A 0.0000
190 Y A 0.0000
191 N A 0.0000
192 S A 0.0000
193 I A 0.0000
194 Y A 0.0000
195 H A 0.0000
196 K A -2.1035
197 S A -1.1772
198 S A -0.9152
199 T A -0.7234
200 Y A -0.0806
201 G A 0.1118
202 K A 0.2684
203 Y A 1.3300
204 I A 1.9488
205 A A 0.6335
206 V A 0.0000
207 D A -0.0759
208 A A -0.2831
209 F A 0.0000
210 I A -1.4677
211 K A -2.8022
212 K A -2.2743
213 I A 0.0000
214 N A -3.4665
215 E A -4.0016
216 A A -2.8239
217 Y A -2.9507
218 D A -3.9182
219 K A -3.8285
220 V A 0.0000
221 K A -2.6419
222 S A -2.6945
223 K A -3.0111
224 C A 0.0000
225 N A -2.7411
226 D A -3.0108
227 I A -2.6010
228 K A -2.4656
229 N A -2.6069
230 D A -2.4243
231 L A 0.0000
232 I A -1.7063
233 A A -1.1777
234 T A 0.0000
235 I A 0.0000
236 K A -1.8519
237 K A -0.8797
238 L A 0.0000
239 E A 0.0000
240 H A 0.0000
241 P A 0.1552
242 Y A 1.6212
243 D A 0.0000
244 I A 1.3718
245 N A -0.8843
246 N A -1.5089
247 K A -2.7250
248 N A -2.8178
249 R A -2.7699
250 A A -1.9736
251 F A -1.5889
252 K A -2.7425
253 K A -3.0559
254 M A 0.0000
255 M A -2.1811
256 D A -3.0611
257 E A -2.2463
258 Y A 0.0000
259 N A -2.5302
260 T A -2.2739
261 K A -2.5597
262 K A -2.5312
263 K A -3.2815
264 K A -3.3659
265 L A 0.0000
266 I A -2.1541
267 K A -3.2560
268 C A 0.0000
269 I A 0.0000
270 K A -2.9488
271 N A -2.8361
272 H A -2.8633
273 E A -2.9260
274 N A -3.1327
275 D A -3.0920
276 F A 0.0000
277 N A -1.9199
278 K A -1.9202
279 I A 0.0000
280 C A 0.0000
281 M A -0.2721
282 D A 0.0000
283 M A 0.0000
284 K A -0.5352
285 N A 0.0000
286 Y A -0.0511
287 G A 0.0000
288 T A -0.7603
289 N A -0.9694
290 L A 0.0000
291 F A -0.8857
292 E A -2.2546
293 Q A -2.2251
294 L A 0.0000
295 S A -1.1989
296 C A -0.4676
297 Y A 0.7598
298 N A -0.6620
299 N A -2.1322
300 N A -1.7266
301 F A 0.1158
302 C A 0.0000
303 N A -1.8137
304 T A 0.0000
305 N A -1.2934
306 G A 0.0000
307 I A 0.0000
308 R A -1.0802
309 Y A -0.8649
310 H A 0.0000
311 Y A 0.0000
312 D A -2.3047
313 E A -2.2069
314 Y A -1.1356
315 I A 0.0000
316 H A -1.4696
317 K A -1.8734
318 L A -0.4806
319 I A 0.0000
320 L A -0.1391
321 S A -0.7988
322 V A 0.0000
323 K A -2.0786
324 S A -1.3726
325 K A -2.3665
326 N A -3.0276
327 L A 0.0000
328 N A -2.9659
329 K A -3.3682
330 D A -2.7577
331 L A 0.0000
332 S A -2.2421
333 D A -2.9277
334 M A 0.0000
335 T A -1.8753
336 N A -2.5691
337 I A -1.6355
338 L A 0.0000
339 Q A -1.8522
340 Q A -1.7145
341 S A 0.0000
342 E A -1.5172
343 L A -0.1759
344 L A -0.4882
345 L A -0.9978
346 T A -1.3260
347 N A -2.2153
348 L A 0.0000
349 N A -2.5179
350 K A -3.3331
351 K A -2.9670
352 M A -1.6105
353 G A -1.2307
354 S A -0.4762
355 Y A -0.2815
356 I A -0.3557
357 Y A 0.0364
358 I A 0.0000
359 D A -0.7043
360 T A 0.0000
361 I A 0.0000
362 K A -1.0302
363 F A 0.0000
364 I A 0.0000
365 H A 0.0000
366 K A -2.0015
367 E A 0.0000
368 M A 0.0000
369 K A -2.1104
370 H A -2.3089
371 I A 0.0000
372 F A -1.4221
373 N A -2.0998
374 R A -1.3115
375 I A 0.0000
376 E A -1.7200
377 Y A -0.5650
378 H A 0.0000
379 T A 0.0000
380 K A -1.8128
381 I A -0.9256
382 I A 0.0000
383 N A -2.1867
384 D A -2.6600
385 K A -1.8579
386 T A 0.0000
387 K A -2.7042
388 I A -1.6092
389 I A 0.0000
390 Q A -1.9187
391 D A -2.5651
392 K A -1.6991
393 I A 0.0000
394 K A -1.7695
395 L A -0.0971
396 N A 0.0000
397 I A 0.0000
398 W A -0.0661
399 R A -1.1494
400 T A -1.1115
401 F A 0.0000
402 Q A -2.7380
403 K A -2.9065
404 D A -3.3830
405 E A -2.8720
406 L A 0.0000
407 L A -1.9209
408 K A -2.6525
409 R A -1.8697
410 I A 0.0000
411 L A -1.0276
412 D A -2.1074
413 M A 0.0000
414 S A 0.0000
415 N A -1.2713
416 E A -0.9500
417 Y A 0.0000
418 S A 0.0000
419 L A 0.3192
420 F A 0.0000
421 I A 0.3313
422 T A 0.0000
423 S A 0.0000
424 D A 0.0000
425 H A -0.3601
426 L A 0.0000
427 R A 0.0000
428 Q A -0.7780
429 M A -0.8603
430 L A 0.0000
431 Y A -0.3592
432 N A -1.2955
433 T A 0.0000
434 F A 0.0000
435 Y A -0.7996
436 S A -1.8329
437 K A 0.0000
438 E A -1.4491
439 K A -2.5898
440 H A -2.0135
441 L A 0.0000
442 N A -2.2905
443 N A -2.5196
444 I A 0.0000
445 F A 0.0000
446 H A -0.4300
447 H A 0.2865
448 L A 0.0000
449 I A 1.6469
450 Y A 2.1628
451 V A 2.3587
452 L A 1.4338
453 Q A 0.4207
454 M A 0.5625
1 Q B -1.9821
2 V B -1.5964
3 Q B -1.9175
4 L B 0.0000
5 Q B -1.4821
6 E B 0.0000
7 S B -0.6466
8 G B -0.3401
9 P B 0.0696
10 G B 0.6586
11 L B 0.8198
12 V B 0.0000
13 K B -2.1553
14 P B -1.6087
15 S B -1.7673
16 E B -2.3367
17 T B -1.4721
18 L B 0.0000
19 S B -0.6767
20 L B 0.0000
21 T B -0.2970
22 C B 0.0000
23 T B -0.9799
24 V B 0.0000
25 S B -1.1536
26 G B -1.5338
27 G B -1.2825
28 P B -0.7582
29 I B 0.0000
30 S B -0.2983
31 S B -0.2900
32 Y B 0.0000
33 Y B 0.0000
34 W B 0.0000
35 N B 0.0000
36 W B 0.0000
37 I B 0.0000
38 R B 0.0000
39 Q B -0.6625
40 P B -0.7505
41 P B -0.8425
42 G B -1.5299
43 K B -2.2793
44 G B -1.4464
45 L B 0.0000
46 E B -0.7725
47 W B 0.0000
48 I B 0.0000
49 G B 0.0000
50 H B 0.0000
51 F B 0.0664
52 Y B 0.0000
53 H B 0.0000
54 S B -0.4331
55 G B -0.5631
56 S B -0.4018
57 T B -0.1738
58 N B -0.1780
59 Y B -0.3441
60 N B 0.0000
61 P B -0.9601
62 S B -0.9037
63 L B 0.0000
64 K B -1.9987
65 S B -1.3043
66 R B -1.2194
67 V B 0.0000
68 T B -0.5398
69 I B 0.0000
70 S B -0.0973
71 V B -0.3622
72 D B -1.2448
73 T B -1.1469
74 S B -1.3377
75 K B -2.1376
76 N B -1.3909
77 Q B 0.0000
78 F B 0.0000
79 Y B 0.0412
80 L B 0.0000
81 N B -0.5278
82 L B 0.0000
83 S B -0.8842
84 S B -0.7371
85 V B 0.0000
86 T B -0.4431
87 A B -0.2422
88 A B 0.0202
89 D B 0.0000
90 S B 0.3910
91 A B 0.0000
92 V B 0.8351
93 Y B 0.0000
94 F B 0.0000
95 C B 0.0000
96 A B 0.0000
97 R B 0.0000
98 Q B 0.0000
99 V B 0.0000
100 T B 0.0000
101 M B 0.1883
102 I B -0.0558
103 Q B 0.0000
104 G B 0.0000
105 L B 0.0441
106 I B 0.0000
107 D B -0.9061
108 S B -1.0292
109 W B 0.0000
110 G B 0.0000
111 Q B -1.9376
112 G B -0.4867
113 M B 0.4738
114 L B 1.7809
115 V B 0.0000
116 T B 0.5381
117 V B 0.0000
118 S B -0.5282
133 G B -0.9908
134 S B -1.0196
135 D B -1.4431
136 I B 0.0000
137 Q B -1.9611
138 M B 0.0000
139 T B -0.9813
140 Q B -0.7003
141 S B -0.6602
142 P B -0.6319
143 S B -0.8696
144 S B -1.2848
145 L B -1.0988
146 S B -1.4311
147 A B 0.0000
148 S B -0.6627
149 V B 0.1452
150 G B -0.6954
151 D B -1.3977
152 R B -2.1262
153 V B 0.0000
154 T B -0.4890
155 I B 0.0000
156 T B -0.7571
157 C B 0.0000
158 Q B -1.8541
159 A B 0.0000
160 S B -1.9580
161 Q B -2.8278
162 D B -3.3377
163 I B 0.0000
164 N B -2.7336
165 N B -2.2782
166 S B 0.0000
167 L B 0.0000
168 N B 0.0000
169 W B 0.0000
170 Y B 0.0000
171 Q B 0.0000
172 Q B -1.3469
173 K B -1.6518
174 P B -1.2707
175 G B -1.7260
176 K B -2.5940
177 A B -1.7877
178 L B 0.0000
179 K B -1.4434
180 L B 0.0000
181 L B 0.0000
182 I B 0.0000
183 Y B -0.3353
184 D B -0.9628
185 V B 0.0000
186 S B -1.1835
187 N B -0.6018
188 L B -0.1556
189 E B -0.6408
190 T B -0.5294
191 G B -0.4817
192 V B -0.2697
193 P B -0.3221
194 S B -0.3890
195 R B -0.7268
196 F B 0.0000
197 S B -0.6190
198 G B 0.0000
199 E B -2.4259
200 G B -2.1226
201 S B -2.1428
202 G B -2.2979
203 T B -2.3626
204 D B -2.5286
205 F B 0.0000
206 S B -1.1412
207 L B 0.0000
208 I B -0.5663
209 I B 0.0000
210 S B -1.1887
211 S B -1.0647
212 L B 0.0000
213 Q B -0.5810
214 P B -0.6951
215 E B -1.2070
216 D B 0.0000
217 I B -0.9671
218 A B 0.0000
219 T B 0.0000
220 Y B 0.0000
221 Y B 0.0000
222 C B 0.0000
223 Q B 0.0000
224 Q B 0.0000
225 Y B 0.0000
226 E B -1.5836
227 A B -0.3208
228 L B 0.4851
229 P B 0.0000
230 L B 0.0000
231 T B -0.5389
232 F B 0.0000
233 G B 0.0000
234 G B -1.4156
235 G B 0.0000
236 T B 0.0000
237 K B -2.2886
238 V B 0.0000
239 E B -2.0587
240 I B -0.7906
241 K B -1.6408
Download PDB file
View in 3Dmol

Automated mutations analysis - evolutionary conserved mutations

In the automated mutations mode, the server selects aggregation prone resides and each selected residue is mutated based off an evolutionary approach. 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
LM114B -0.7813 -0.0071 View CSV PDB
IT204A -0.1776 -0.0129 View CSV PDB
YW242A -1.0514 -0.0022 View CSV PDB
IM449A -0.0271 -0.0027 View CSV PDB
IL449A -0.2573 -0.0007 View CSV PDB
YW450A -0.0663 -0.0008 View CSV PDB
IL204A 0.0563 -0.0028 View CSV PDB
VA451A 0.3867 -0.0113 View CSV PDB
YH242A 0.5687 -0.0145 View CSV PDB
VT451A 0.6048 -0.0106 View CSV PDB
YH450A 0.8894 -0.0134 View CSV PDB