Project name: d8ec45d0076758e

Status: done

Started: 2025-03-10 00:53:51
Chain sequence(s) A: MASTHQSSTEPSSTGKSEETKKDASQGSGQDSKNVTVTKGTGSSATSAAIVKTGGSQGKDSSTTAGSSSTQGQKFSTTPTDPKTFSSDQKEKSKSPAKEVPSGGDSKSQGDTKSQSDAKSSGQSQGQSKDSGKSSSDSSKSHSVIGAVKDVVAGAKDVAGKAVEDAPSIMHTAVDAVKNAATTVKDVASSAASTVAEKVVDAYHSVVGDKTDDKKEGEHSGDKKDDSKAGSGSGQGGDNKKSEGETSGQAESSSGNEGAAPAKGRGRGRPPAAAKGVAKGAAKGAAASKGAKSGAESSKGGEQSSGDIEMADASSKGGSDQRDSAATVGEGGASGSEGGAKKGRGRGAGKKADAGDTSAEPPRRSSRLTSSGTGAGSAPAAAKGGAKRAASSSSTPSNAKKQATGGAGKAAATKATAAKSAASKAPQNGAGAKKKGGKAGGRKRK
input PDB
Selected Chain(s) A
Distance of aggregation 5 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 A 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                                          (00:02:36)
[INFO]       AutoMutEv:Residue number 50 from chain A and a score of 2.347 (isoleucine) selected   
                       for automated mutation                                                      (00:02:39)
[INFO]       AutoMutEv:Residue number 145 from chain A and a score of 2.300 (isoleucine) selected  
                       for automated mutation                                                      (00:02:39)
[INFO]       AutoMutEv:Residue number 144 from chain A and a score of 2.102 (valine) selected for  
                       automated mutation                                                          (00:02:39)
[INFO]       AutoMutEv:Residue number 206 from chain A and a score of 1.960 (valine) selected for  
                       automated mutation                                                          (00:02:39)
[INFO]       AutoMutEv:Residue number 85 from chain A and a score of 1.889 (phenylalanine)         
                       selected for automated mutation                                             (00:02:39)
[INFO]       AutoMutEv:Residue number 51 from chain A and a score of 1.829 (valine) selected for   
                       automated mutation                                                          (00:02:39)
[INFO]       AutoMutEv:Mutating residue number 50 from chain A (isoleucine) into threonine         (00:02:39)
[INFO]       AutoMutEv:Mutating residue number 50 from chain A (isoleucine) into leucine           (00:02:39)
[INFO]       AutoMutEv:Mutating residue number 145 from chain A (isoleucine) into methionine       (00:02:39)
[INFO]       AutoMutEv:Mutating residue number 50 from chain A (isoleucine) into methionine        (00:02:45)
[INFO]       AutoMutEv:Mutating residue number 145 from chain A (isoleucine) into threonine        (00:02:45)
[INFO]       AutoMutEv:Mutating residue number 144 from chain A (valine) into threonine            (00:02:52)
[INFO]       AutoMutEv:Mutating residue number 144 from chain A (valine) into methionine           (00:02:52)
[INFO]       AutoMutEv:Mutating residue number 145 from chain A (isoleucine) into leucine          (00:02:53)
[INFO]       AutoMutEv:Mutating residue number 144 from chain A (valine) into alanine              (00:02:58)
[INFO]       AutoMutEv:Mutating residue number 206 from chain A (valine) into threonine            (00:03:01)
[INFO]       AutoMutEv:Mutating residue number 206 from chain A (valine) into alanine              (00:03:04)
[INFO]       AutoMutEv:Mutating residue number 85 from chain A (phenylalanine) into methionine     (00:03:05)
[INFO]       AutoMutEv:Mutating residue number 85 from chain A (phenylalanine) into tyrosine       (00:03:07)
[INFO]       AutoMutEv:Mutating residue number 206 from chain A (valine) into methionine           (00:03:11)
[INFO]       AutoMutEv:Mutating residue number 51 from chain A (valine) into threonine             (00:03:14)
[INFO]       AutoMutEv:Mutating residue number 85 from chain A (phenylalanine) into tryptophan     (00:03:14)
[INFO]       AutoMutEv:Mutating residue number 51 from chain A (valine) into alanine               (00:03:20)
[INFO]       AutoMutEv:Mutating residue number 51 from chain A (valine) into methionine            (00:03:26)
[INFO]       AutoMutEv:Effect of mutation residue number 50 from chain A (isoleucine) into         
                       threonine: Energy difference: 0.1228 kcal/mol, Difference in average score  
                       from the base case: -0.0064                                                 (00:03:32)
[INFO]       AutoMutEv:Effect of mutation residue number 50 from chain A (isoleucine) into         
                       methionine: Energy difference: 0.2758 kcal/mol, Difference in average score 
                       from the base case: -0.0029                                                 (00:03:32)
[INFO]       AutoMutEv:Effect of mutation residue number 50 from chain A (isoleucine) into         
                       leucine: Energy difference: 0.0675 kcal/mol, Difference in average score    
                       from the base case: -0.0014                                                 (00:03:32)
[INFO]       AutoMutEv:Effect of mutation residue number 145 from chain A (isoleucine) into        
                       threonine: Energy difference: 0.4654 kcal/mol, Difference in average score  
                       from the base case: -0.0060                                                 (00:03:32)
[INFO]       AutoMutEv:Effect of mutation residue number 145 from chain A (isoleucine) into        
                       methionine: Energy difference: -0.4164 kcal/mol, Difference in average      
                       score from the base case: -0.0034                                           (00:03:32)
[INFO]       AutoMutEv:Effect of mutation residue number 145 from chain A (isoleucine) into        
                       leucine: Energy difference: -0.2559 kcal/mol, Difference in average score   
                       from the base case: -0.0014                                                 (00:03:32)
[INFO]       AutoMutEv:Effect of mutation residue number 144 from chain A (valine) into threonine: 
                       Energy difference: -0.0713 kcal/mol, Difference in average score from the   
                       base case: -0.0043                                                          (00:03:32)
[INFO]       AutoMutEv:Effect of mutation residue number 144 from chain A (valine) into alanine:   
                       Energy difference: -0.1797 kcal/mol, Difference in average score from the   
                       base case: -0.0039                                                          (00:03:32)
[INFO]       AutoMutEv:Effect of mutation residue number 144 from chain A (valine) into            
                       methionine: Energy difference: -1.2817 kcal/mol, Difference in average      
                       score from the base case: -0.0041                                           (00:03:32)
[INFO]       AutoMutEv:Effect of mutation residue number 206 from chain A (valine) into threonine: 
                       Energy difference: 0.4827 kcal/mol, Difference in average score from the    
                       base case: -0.0056                                                          (00:03:32)
[INFO]       AutoMutEv:Effect of mutation residue number 206 from chain A (valine) into alanine:   
                       Energy difference: 0.4917 kcal/mol, Difference in average score from the    
                       base case: -0.0043                                                          (00:03:32)
[INFO]       AutoMutEv:Effect of mutation residue number 206 from chain A (valine) into            
                       methionine: Energy difference: -0.3201 kcal/mol, Difference in average      
                       score from the base case: -0.0029                                           (00:03:32)
[INFO]       AutoMutEv:Effect of mutation residue number 85 from chain A (phenylalanine) into      
                       methionine: Energy difference: 0.0750 kcal/mol, Difference in average score 
                       from the base case: -0.0027                                                 (00:03:32)
[INFO]       AutoMutEv:Effect of mutation residue number 85 from chain A (phenylalanine) into      
                       tryptophan: Energy difference: 0.0775 kcal/mol, Difference in average score 
                       from the base case: -0.0023                                                 (00:03:32)
[INFO]       AutoMutEv:Effect of mutation residue number 85 from chain A (phenylalanine) into      
                       tyrosine: Energy difference: -0.0524 kcal/mol, Difference in average score  
                       from the base case: -0.0019                                                 (00:03:32)
[INFO]       AutoMutEv:Effect of mutation residue number 51 from chain A (valine) into threonine:  
                       Energy difference: -0.0979 kcal/mol, Difference in average score from the   
                       base case: -0.0057                                                          (00:03:32)
[INFO]       AutoMutEv:Effect of mutation residue number 51 from chain A (valine) into alanine:    
                       Energy difference: 0.3329 kcal/mol, Difference in average score from the    
                       base case: -0.0053                                                          (00:03:32)
[INFO]       AutoMutEv:Effect of mutation residue number 51 from chain A (valine) into methionine: 
                       Energy difference: 0.3894 kcal/mol, Difference in average score from the    
                       base case: -0.0022                                                          (00:03:32)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:38)
Show buried residues
Minimal score value
-2.4881
Maximal score value
2.3466
Average score
-0.7639
Total score value
-339.93
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
1 M A 1.0638
2 A A 0.1935
3 S A -0.2113
4 T A -0.2912
5 H A -1.2271
6 Q A -1.4224
7 S A -0.4716
8 S A -0.2648
9 T A -0.4460
10 E A -1.8941
11 P A -0.7290
12 S A -0.3081
13 S A -0.2757
14 T A -0.1931
15 G A -0.8188
16 K A -1.8361
17 S A -0.9499
18 E A -2.2262
19 E A -2.1958
20 T A -0.8490
21 K A -2.0142
22 K A -2.3586
23 D A -2.1194
24 A A -0.3615
25 S A -0.4150
26 Q A -1.3213
27 G A -0.7232
28 S A -0.3833
29 G A -0.7289
30 Q A -1.6224
31 D A -2.0552
32 S A -0.8565
33 K A -1.9966
34 N A -1.2924
35 V A 1.5258
36 T A 0.5804
37 V A 1.7469
38 T A -0.0515
39 K A -1.8293
40 G A -0.9043
41 T A -0.2667
42 G A -0.5219
43 S A -0.3364
44 S A -0.2410
45 A A 0.0031
46 T A -0.0973
47 S A -0.2151
48 A A 0.0302
49 A A 0.4364
50 I A 2.3466
51 V A 1.8286
52 K A -1.3884
53 T A -0.4704
54 G A -0.5678
55 G A -0.5933
56 S A -0.5190
57 Q A -1.3231
58 G A -1.0015
59 K A -2.1138
60 D A -2.1512
61 S A -0.6788
62 S A -0.2652
63 T A -0.1266
64 T A -0.0753
65 A A -0.0397
66 G A -0.4947
67 S A -0.3408
68 S A -0.2946
69 S A -0.2696
70 T A -0.3381
71 Q A -1.2976
72 G A -0.9129
73 Q A -1.5936
74 K A -1.5594
75 F A 1.5891
76 S A 0.1267
77 T A -0.1227
78 T A -0.1294
79 P A -0.2804
80 T A -0.4383
81 D A -1.8479
82 P A -0.8868
83 K A -1.7596
84 T A -0.0279
85 F A 1.8887
86 S A 0.1061
87 S A -0.5844
88 D A -2.0603
89 Q A -1.8579
90 K A -2.2470
91 E A -2.4881
92 K A -2.1289
93 S A -0.9427
94 K A -1.7903
95 S A -0.5713
96 P A -0.2872
97 A A -0.3085
98 K A -2.0363
99 E A -1.8208
100 V A 1.3887
101 P A 0.0691
102 S A -0.3573
103 G A -0.5954
104 G A -0.8791
105 D A -1.9135
106 S A -0.8513
107 K A -1.7789
108 S A -0.7497
109 Q A -1.3221
110 G A -1.0126
111 D A -1.8882
112 T A -0.7213
113 K A -1.7531
114 S A -0.7546
115 Q A -1.2772
116 S A -0.7632
117 D A -1.8179
118 A A -0.5924
119 K A -1.7368
120 S A -0.6359
121 S A -0.3668
122 G A -0.7409
123 Q A -1.3238
124 S A -0.6497
125 Q A -1.3509
126 G A -0.9766
127 Q A -1.3277
128 S A -0.7797
129 K A -2.0942
130 D A -2.1658
131 S A -0.6291
132 G A -0.8141
133 K A -1.8242
134 S A -0.5670
135 S A -0.2911
136 S A -0.5826
137 D A -1.8662
138 S A -0.5664
139 S A -0.5604
140 K A -1.7772
141 S A -0.7049
142 H A -1.0630
143 S A -0.0434
144 V A 2.1022
145 I A 2.3004
146 G A 0.1923
147 A A 0.1206
148 V A 0.3325
149 K A -1.9115
150 D A -1.7804
151 V A 1.6175
152 V A 1.2433
153 A A 0.1732
154 G A -0.2616
155 A A -0.3260
156 K A -2.0169
157 D A -1.7772
158 V A 1.4551
159 A A 0.2863
160 G A -0.5993
161 K A -1.7520
162 A A 0.0152
163 V A 1.4465
164 E A -1.8240
165 D A -2.1076
166 A A -0.3076
167 P A -0.2825
168 S A -0.1399
169 I A 0.7388
170 M A 0.5934
171 H A -0.8857
172 T A -0.2482
173 A A 0.1980
174 V A 0.5969
175 D A -1.8235
176 A A 0.0350
177 V A 1.5533
178 K A -1.7955
179 N A -1.5769
180 A A -0.0213
181 A A -0.1604
182 T A -0.2489
183 T A -0.0927
184 V A 0.6301
185 K A -1.8600
186 D A -1.9282
187 V A 0.6734
188 A A 0.1926
189 S A -0.2239
190 S A -0.1926
191 A A 0.0066
192 A A 0.0209
193 S A -0.1053
194 T A 0.2611
195 V A 1.7738
196 A A 0.0275
197 E A -2.1174
198 K A -1.8931
199 V A 1.7072
200 V A 1.4268
201 D A -1.7219
202 A A 0.0954
203 Y A 1.1135
204 H A -0.8028
205 S A -0.0669
206 V A 1.9602
207 V A 1.5080
208 G A -0.4940
209 D A -2.1603
210 K A -2.0280
211 T A -0.6951
212 D A -2.1149
213 D A -2.4053
214 K A -2.3201
215 K A -2.4382
216 E A -2.3145
217 G A -1.1359
218 E A -2.0918
219 H A -1.3732
220 S A -0.4847
221 G A -0.8310
222 D A -2.1819
223 K A -2.3399
224 K A -2.3536
225 D A -2.4430
226 D A -2.1646
227 S A -0.9286
228 K A -1.7321
229 A A -0.3460
230 G A -0.4942
231 S A -0.3818
232 G A -0.5436
233 S A -0.3819
234 G A -0.7222
235 Q A -1.3658
236 G A -0.7997
237 G A -0.9128
238 D A -2.1126
239 N A -1.9225
240 K A -2.2674
241 K A -2.0731
242 S A -0.9306
243 E A -1.9473
244 G A -1.1729
245 E A -1.9347
246 T A -0.5187
247 S A -0.3145
248 G A -0.7275
249 Q A -1.2737
250 A A -0.4958
251 E A -1.8493
252 S A -0.5955
253 S A -0.2901
254 S A -0.3691
255 G A -0.7626
256 N A -1.6911
257 E A -2.1340
258 G A -0.7824
259 A A -0.0161
260 A A 0.0219
261 P A -0.2336
262 A A -0.2932
263 K A -1.7736
264 G A -1.1023
265 R A -2.0112
266 G A -1.1291
267 R A -2.0117
268 G A -1.1281
269 R A -1.9729
270 P A -0.6282
271 P A -0.2894
272 A A 0.0226
273 A A 0.0806
274 A A -0.2827
275 K A -1.7724
276 G A -0.4599
277 V A 1.7004
278 A A 0.0010
279 K A -1.7702
280 G A -0.7550
281 A A -0.0420
282 A A -0.2647
283 K A -1.7720
284 G A -0.7585
285 A A -0.0272
286 A A 0.0824
287 A A 0.0169
288 S A -0.4980
289 K A -1.8228
290 G A -0.7673
291 A A -0.3802
292 K A -1.7367
293 S A -0.6867
294 G A -0.4912
295 A A -0.4021
296 E A -1.8573
297 S A -0.6697
298 S A -0.5787
299 K A -1.8327
300 G A -0.8845
301 G A -0.9533
302 E A -2.1452
303 Q A -1.5830
304 S A -0.5195
305 S A -0.3361
306 G A -0.8324
307 D A -1.5112
308 I A 1.3442
309 E A -1.2428
310 M A 0.7267
311 A A -0.0735
312 D A -1.7680
313 A A -0.3069
314 S A -0.2408
315 S A -0.5636
316 K A -1.8247
317 G A -0.8979
318 G A -0.6241
319 S A -0.6370
320 D A -2.0494
321 Q A -1.8669
322 R A -2.3963
323 D A -2.1686
324 S A -0.5224
325 A A 0.0219
326 A A 0.0517
327 T A 0.2779
328 V A 1.6747
329 G A -0.5136
330 E A -2.0259
331 G A -0.9850
332 G A -0.5395
333 A A -0.0633
334 S A -0.3191
335 G A -0.5573
336 S A -0.6489
337 E A -1.9592
338 G A -0.9337
339 G A -0.5407
340 A A -0.3366
341 K A -2.0650
342 K A -2.1715
343 G A -1.1511
344 R A -2.0463
345 G A -1.2539
346 R A -2.0443
347 G A -0.9244
348 A A -0.1335
349 G A -0.8330
350 K A -2.1014
351 K A -1.9857
352 A A -0.6388
353 D A -1.7634
354 A A -0.4532
355 G A -0.8506
356 D A -1.9049
357 T A -0.4297
358 S A -0.2155
359 A A -0.3184
360 E A -1.8540
361 P A -0.6216
362 P A -0.6336
363 R A -2.2241
364 R A -2.2167
365 S A -0.5868
366 S A -0.5830
367 R A -1.6028
368 L A 1.2014
369 T A 0.1800
370 S A -0.2651
371 S A -0.3366
372 G A -0.5176
373 T A -0.2398
374 G A -0.4647
375 A A -0.1407
376 G A -0.5090
377 S A -0.3181
378 A A -0.0340
379 P A -0.2331
380 A A 0.0278
381 A A 0.0818
382 A A -0.2335
383 K A -1.7736
384 G A -0.8861
385 G A -0.5696
386 A A -0.3434
387 K A -2.0475
388 R A -2.1641
389 A A -0.2620
390 A A 0.0167
391 S A -0.2361
392 S A -0.3020
393 S A -0.3018
394 S A -0.2629
395 T A -0.1650
396 P A -0.3085
397 S A -0.4890
398 N A -1.3007
399 A A -0.5626
400 K A -1.9850
401 K A -2.2398
402 Q A -1.5286
403 A A -0.2119
404 T A -0.1443
405 G A -0.5630
406 G A -0.5368
407 A A -0.1295
408 G A -0.7738
409 K A -1.7739
410 A A -0.3172
411 A A 0.0822
412 A A 0.0541
413 T A -0.3661
414 K A -1.7001
415 A A -0.3307
416 T A -0.0454
417 A A 0.0539
418 A A -0.3037
419 K A -1.7254
420 S A -0.5037
421 A A 0.0174
422 A A 0.0282
423 S A -0.5176
424 K A -1.7287
425 A A -0.3025
426 P A -0.4635
427 Q A -1.4726
428 N A -1.5754
429 G A -0.6961
430 A A -0.1150
431 G A -0.4440
432 A A -0.3405
433 K A -1.9978
434 K A -2.3182
435 K A -2.1007
436 G A -0.8832
437 G A -0.8559
438 K A -1.7730
439 A A -0.3486
440 G A -0.5697
441 G A -0.9150
442 R A -2.2481
443 K A -2.3862
444 R A -2.4689
445 K A -2.0387
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
VM144A -1.2817 -0.0041 View CSV PDB
VT51A -0.0979 -0.0057 View CSV PDB
IM145A -0.4164 -0.0034 View CSV PDB
VA144A -0.1797 -0.0039 View CSV PDB
VM206A -0.3201 -0.0029 View CSV PDB
IL145A -0.2559 -0.0014 View CSV PDB
FY85A -0.0524 -0.0019 View CSV PDB
IT50A 0.1228 -0.0064 View CSV PDB
FM85A 0.075 -0.0027 View CSV PDB
IL50A 0.0675 -0.0014 View CSV PDB
VA51A 0.3329 -0.0053 View CSV PDB
VT206A 0.4827 -0.0056 View CSV PDB