Project name: c443a9c5f05515d

Status: done

Started: 2026-08-09 09:52:21
Chain sequence(s) A: PHLLGYSEKICQIDRLIHVSSWLRNHSQFQGYVGQRGGRSQVSYYPAENSYSRWSGLLSPCDADWLGMLVVKKAKGSDMIVPGPSYKGKVFFERPTFDGYVGWGCSSGKSRTESGELCSSDSGTSSGLLPSDRVLWIGDVACQ
input PDB
Selected Chain(s) A
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 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                                          (00:01:42)
[INFO]       AutoMutEv:Residue number 88 from chain A and a score of 2.461 (leucine) selected for  
                       automated mutation                                                          (00:01:43)
[INFO]       AutoMutEv:Residue number 89 from chain A and a score of 2.225 (valine) selected for   
                       automated mutation                                                          (00:01:43)
[INFO]       AutoMutEv:Residue number 25 from chain A and a score of 1.569 (tyrosine) selected for 
                       automated mutation                                                          (00:01:43)
[INFO]       AutoMutEv:Residue number 23 from chain A and a score of 1.479 (leucine) selected for  
                       automated mutation                                                          (00:01:43)
[INFO]       AutoMutEv:Residue number 100 from chain A and a score of 1.350 (valine) selected for  
                       automated mutation                                                          (00:01:43)
[INFO]       AutoMutEv:Residue number 87 from chain A and a score of 1.327 (methionine) selected   
                       for automated mutation                                                      (00:01:43)
[INFO]       AutoMutEv:Mutating residue number 88 from chain A (leucine) into methionine           (00:01:43)
[INFO]       AutoMutEv:Mutating residue number 89 from chain A (valine) into alanine               (00:01:43)
[INFO]       AutoMutEv:Mutating residue number 25 from chain A (tyrosine) into histidine           (00:01:43)
[INFO]       AutoMutEv:Mutating residue number 89 from chain A (valine) into methionine            (00:01:47)
[INFO]       AutoMutEv:Mutating residue number 89 from chain A (valine) into threonine             (00:01:50)
[INFO]       AutoMutEv:Mutating residue number 25 from chain A (tyrosine) into cysteine            (00:01:53)
[INFO]       AutoMutEv:Mutating residue number 25 from chain A (tyrosine) into tryptophan          (00:01:53)
[INFO]       AutoMutEv:Mutating residue number 100 from chain A (valine) into threonine            (00:01:55)
[INFO]       AutoMutEv:Mutating residue number 100 from chain A (valine) into alanine              (00:01:59)
[INFO]       AutoMutEv:Mutating residue number 100 from chain A (valine) into methionine           (00:02:04)
[INFO]       AutoMutEv:Mutating residue number 87 from chain A (methionine) into lysine            (00:02:05)
[INFO]       AutoMutEv:Mutating residue number 23 from chain A (leucine) into methionine           (00:02:08)
[INFO]       AutoMutEv:Mutating residue number 87 from chain A (methionine) into arginine          (00:02:11)
[INFO]       AutoMutEv:Effect of mutation residue number 88 from chain A (leucine) into            
                       methionine: Energy difference: 0.0748 kcal/mol, Difference in average score 
                       from the base case: -0.0163                                                 (00:02:37)
[INFO]       AutoMutEv:Effect of mutation residue number 89 from chain A (valine) into threonine:  
                       Energy difference: -0.3322 kcal/mol, Difference in average score from the   
                       base case: -0.0535                                                          (00:02:37)
[INFO]       AutoMutEv:Effect of mutation residue number 89 from chain A (valine) into alanine:    
                       Energy difference: -0.3520 kcal/mol, Difference in average score from the   
                       base case: -0.0492                                                          (00:02:37)
[INFO]       AutoMutEv:Effect of mutation residue number 89 from chain A (valine) into methionine: 
                       Energy difference: -0.1156 kcal/mol, Difference in average score from the   
                       base case: -0.0237                                                          (00:02:37)
[INFO]       AutoMutEv:Effect of mutation residue number 25 from chain A (tyrosine) into           
                       histidine: Energy difference: 0.7270 kcal/mol, Difference in average score  
                       from the base case: -0.0569                                                 (00:02:37)
[INFO]       AutoMutEv:Effect of mutation residue number 25 from chain A (tyrosine) into cysteine: 
                       Energy difference: 1.3662 kcal/mol, Difference in average score from the    
                       base case: -0.0032                                                          (00:02:37)
[INFO]       AutoMutEv:Effect of mutation residue number 25 from chain A (tyrosine) into           
                       tryptophan: Energy difference: 0.0988 kcal/mol, Difference in average score 
                       from the base case: -0.0157                                                 (00:02:37)
[INFO]       AutoMutEv:Effect of mutation residue number 23 from chain A (leucine) into            
                       methionine: Energy difference: 1.9389 kcal/mol, Difference in average score 
                       from the base case: -0.0107                                                 (00:02:37)
[INFO]       AutoMutEv:Effect of mutation residue number 100 from chain A (valine) into threonine: 
                       Energy difference: 0.0823 kcal/mol, Difference in average score from the    
                       base case: -0.0253                                                          (00:02:37)
[INFO]       AutoMutEv:Effect of mutation residue number 100 from chain A (valine) into alanine:   
                       Energy difference: 0.2939 kcal/mol, Difference in average score from the    
                       base case: -0.0036                                                          (00:02:37)
[INFO]       AutoMutEv:Effect of mutation residue number 100 from chain A (valine) into            
                       methionine: Energy difference: -0.9941 kcal/mol, Difference in average      
                       score from the base case: -0.0253                                           (00:02:37)
[INFO]       AutoMutEv:Effect of mutation residue number 87 from chain A (methionine) into         
                       arginine: Energy difference: 0.6096 kcal/mol, Difference in average score   
                       from the base case: -0.0582                                                 (00:02:37)
[INFO]       AutoMutEv:Effect of mutation residue number 87 from chain A (methionine) into lysine: 
                       Energy difference: 0.5536 kcal/mol, Difference in average score from the    
                       base case: -0.0368                                                          (00:02:37)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:40)
Show buried residues
Minimal score value
-2.8342
Maximal score value
2.4614
Average score
-0.5192
Total score value
-74.2411
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
20 P A -0.4497
21 H A -0.7201
22 L A 0.4864
23 L A 1.4786
24 G A 0.9397
25 Y A 1.5690
26 S A 0.5369
27 E A -0.1946
28 K A 0.4593
29 I A 0.6727
30 C A -0.0574
31 Q A -0.7698
32 I A 0.0000
33 D A -2.4030
34 R A -2.8091
35 L A 0.0000
36 I A -0.2610
37 H A 0.0000
38 V A 0.0000
39 S A 0.0000
40 S A -0.3502
41 W A -0.4800
42 L A 0.0000
43 R A -2.2199
44 N A -2.4809
45 H A -2.3412
46 S A -1.7937
47 Q A -2.3782
48 F A -1.5352
49 Q A -1.6703
50 G A -0.1802
51 Y A 1.0730
52 V A 0.0000
53 G A -1.2722
54 Q A -1.3764
55 R A -2.4714
56 G A -2.2282
57 G A -2.3624
58 R A -2.2989
59 S A -1.6187
60 Q A -2.1054
61 V A 0.0000
62 S A -0.6347
63 Y A -0.0781
64 Y A 0.6700
65 P A -0.3631
66 A A -0.6883
67 E A -2.0107
68 N A -1.4821
69 S A -0.8072
70 Y A 0.3345
71 S A -0.7545
72 R A -1.4780
73 W A 0.2264
74 S A -0.2598
75 G A -0.0660
76 L A 0.4877
77 L A 0.3098
78 S A 0.0000
79 P A 0.0000
80 C A 0.5147
81 D A 0.0000
82 A A 0.0000
83 D A 0.9496
84 W A 0.7513
85 L A 0.8418
86 G A 0.5540
87 M A 1.3268
88 L A 2.4614
89 V A 2.2249
90 V A 0.8470
91 K A -1.3212
92 K A -2.1683
93 A A -1.4745
94 K A -1.4715
95 G A -0.9500
96 S A -0.5099
97 D A 0.0681
98 M A 0.9679
99 I A 1.0118
100 V A 1.3498
101 P A 0.3701
102 G A 0.2808
103 P A -0.2184
104 S A -1.2222
105 Y A 0.0000
106 K A -2.7854
107 G A -2.1386
108 K A -1.7391
109 V A 0.0000
110 F A 0.0000
111 F A 0.0000
112 E A 0.0000
113 R A -0.1667
114 P A 0.0436
115 T A 0.2332
116 F A 1.0612
117 D A -0.9893
118 G A -0.0098
119 Y A -0.0160
120 V A 0.0000
121 G A 0.0000
122 W A -0.2751
123 G A -0.2881
124 C A -0.3297
125 S A -0.9340
126 S A -1.3034
127 G A -1.4516
128 K A -1.6576
129 S A 0.0000
130 R A -1.7124
131 T A -2.1044
132 E A -2.8342
133 S A -1.7515
134 G A -1.3014
135 E A -1.2249
136 L A 0.3133
137 C A -0.2214
138 S A -1.1322
139 S A -1.5459
140 D A -2.5430
141 S A -1.6133
142 G A -1.4768
143 T A -1.1542
144 S A -1.0037
145 S A -0.3473
146 G A -0.1753
147 L A 0.6997
148 L A 0.0000
149 P A -1.0322
150 S A 0.0000
151 D A -2.2986
152 R A -1.8010
153 V A 0.0000
154 L A 0.0000
155 W A 0.0000
156 I A 0.2622
157 G A -0.4605
158 D A -1.0344
159 V A 0.0823
160 A A 0.0992
161 C A -0.1778
162 Q A -0.9824
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
VT89A -0.3322 -0.0535 View CSV PDB
VA89A -0.352 -0.0492 View CSV PDB
VM100A -0.9941 -0.0253 View CSV PDB
VT100A 0.0823 -0.0253 View CSV PDB
LM88A 0.0748 -0.0163 View CSV PDB
YW25A 0.0988 -0.0157 View CSV PDB
MR87A 0.6096 -0.0582 View CSV PDB
YH25A 0.727 -0.0569 View CSV PDB
MK87A 0.5536 -0.0368 View CSV PDB
LM23A 1.9389 -0.0107 View CSV PDB