Project name: 5d7e882c67182ce

Status: done

Started: 2026-07-20 08:37:53
Settings
Chain sequence(s) A: QTTPNSEGWHDGYYYSWWTDGGAQATYTNLPGGCYEISWSGGGNLVGGKGWNPGLNNRAIHFDGVYQPNGNSYLAVYGWTRNPLVEYYIVENFGTYDPSSDATDLGTVYCDGSTYRLGKSTRYNAPSIDGIQTFDQYWSVRQNKRSSGTVQTGCHFDAWARAGLNVNGDHYYQIVAVEGYFSSGYARICVADVG
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                                          (00:00:45)
[INFO]       Auto_mut: Residue number 181 from chain A and a score of 1.661 (phenylalanine)        
                       selected for automated muatation                                            (00:00:46)
[INFO]       Auto_mut: Residue number 180 from chain A and a score of 1.266 (tyrosine) selected    
                       for automated muatation                                                     (00:00:46)
[INFO]       Auto_mut: Residue number 109 from chain A and a score of 1.200 (tyrosine) selected    
                       for automated muatation                                                     (00:00:46)
[INFO]       Auto_mut: Residue number 193 from chain A and a score of 0.699 (valine) selected for  
                       automated muatation                                                         (00:00:46)
[INFO]       Auto_mut: Residue number 108 from chain A and a score of 0.570 (valine) selected for  
                       automated muatation                                                         (00:00:46)
[INFO]       Auto_mut: Residue number 131 from chain A and a score of 0.535 (isoleucine) selected  
                       for automated muatation                                                     (00:00:46)
[INFO]       Auto_mut: Mutating residue number 180 from chain A (tyrosine) into glutamic acid      (00:00:46)
[INFO]       Auto_mut: Mutating residue number 181 from chain A (phenylalanine) into glutamic acid 
                       Mutating residue number 181 from chain A (phenylalanine) into glutamic acid (00:00:46)
[INFO]       Auto_mut: Mutating residue number 181 from chain A (phenylalanine) into aspartic acid 
                       Mutating residue number 181 from chain A (phenylalanine) into aspartic acid (00:00:46)
[INFO]       Auto_mut: Mutating residue number 181 from chain A (phenylalanine) into arginine      (00:01:17)
[INFO]       Auto_mut: Mutating residue number 181 from chain A (phenylalanine) into lysine        (00:01:23)
[INFO]       Auto_mut: Mutating residue number 180 from chain A (tyrosine) into lysine             (00:01:28)
[INFO]       Auto_mut: Mutating residue number 180 from chain A (tyrosine) into aspartic acid      (00:02:00)
[INFO]       Auto_mut: Mutating residue number 109 from chain A (tyrosine) into glutamic acid      (00:02:14)
[INFO]       Auto_mut: Mutating residue number 180 from chain A (tyrosine) into arginine           (00:02:33)
[INFO]       Auto_mut: Mutating residue number 109 from chain A (tyrosine) into aspartic acid      (00:02:33)
[INFO]       Auto_mut: Mutating residue number 109 from chain A (tyrosine) into lysine             (00:02:48)
[INFO]       Auto_mut: Mutating residue number 109 from chain A (tyrosine) into arginine           (00:03:04)
[INFO]       Auto_mut: Mutating residue number 193 from chain A (valine) into glutamic acid        (00:03:13)
[INFO]       Auto_mut: Mutating residue number 193 from chain A (valine) into aspartic acid        (00:03:28)
[INFO]       Auto_mut: Mutating residue number 108 from chain A (valine) into glutamic acid        (00:03:41)
[INFO]       Auto_mut: Mutating residue number 193 from chain A (valine) into lysine               (00:03:48)
[INFO]       Auto_mut: Mutating residue number 193 from chain A (valine) into arginine             (00:04:01)
[INFO]       Auto_mut: Mutating residue number 108 from chain A (valine) into lysine               (00:04:13)
[INFO]       Auto_mut: Mutating residue number 108 from chain A (valine) into aspartic acid        (00:04:25)
[INFO]       Auto_mut: Mutating residue number 131 from chain A (isoleucine) into glutamic acid    (00:04:36)
[INFO]       Auto_mut: Mutating residue number 131 from chain A (isoleucine) into aspartic acid    (00:04:44)
[INFO]       Auto_mut: Mutating residue number 108 from chain A (valine) into arginine             (00:04:55)
[INFO]       Auto_mut: Mutating residue number 131 from chain A (isoleucine) into lysine           (00:05:08)
[INFO]       Auto_mut: Mutating residue number 131 from chain A (isoleucine) into arginine         (00:05:16)
[INFO]       Auto_mut: Effect of mutation residue number 181 from chain A (phenylalanine) into     
                       glutamic acid: Energy difference: 0.8910 kcal/mol, Difference in average    
                       score from the base case: -0.0724                                           (00:05:49)
[INFO]       Auto_mut: Effect of mutation residue number 181 from chain A (phenylalanine) into     
                       lysine: Energy difference: 0.6924 kcal/mol, Difference in average score     
                       from the base case: -0.0709                                                 (00:05:49)
[INFO]       Auto_mut: Effect of mutation residue number 181 from chain A (phenylalanine) into     
                       aspartic acid: Energy difference: 1.5208 kcal/mol, Difference in average    
                       score from the base case: -0.0626                                           (00:05:49)
[INFO]       Auto_mut: Effect of mutation residue number 181 from chain A (phenylalanine) into     
                       arginine: Energy difference: -0.0190 kcal/mol, Difference in average score  
                       from the base case: -0.0792                                                 (00:05:49)
[INFO]       Auto_mut: Effect of mutation residue number 180 from chain A (tyrosine) into glutamic 
                       acid: Energy difference: 1.0589 kcal/mol, Difference in average score from  
                       the base case: -0.0174                                                      (00:05:49)
[INFO]       Auto_mut: Effect of mutation residue number 180 from chain A (tyrosine) into lysine:  
                       Energy difference: 1.2184 kcal/mol, Difference in average score from the    
                       base case: -0.0185                                                          (00:05:49)
[INFO]       Auto_mut: Effect of mutation residue number 180 from chain A (tyrosine) into aspartic 
                       acid: Energy difference: 2.0148 kcal/mol, Difference in average score from  
                       the base case: -0.0189                                                      (00:05:49)
[INFO]       Auto_mut: Effect of mutation residue number 180 from chain A (tyrosine) into          
                       arginine: Energy difference: 0.6627 kcal/mol, Difference in average score   
                       from the base case: -0.0266                                                 (00:05:49)
[INFO]       Auto_mut: Effect of mutation residue number 109 from chain A (tyrosine) into glutamic 
                       acid: Energy difference: 0.5544 kcal/mol, Difference in average score from  
                       the base case: -0.0432                                                      (00:05:49)
[INFO]       Auto_mut: Effect of mutation residue number 109 from chain A (tyrosine) into lysine:  
                       Energy difference: 0.0299 kcal/mol, Difference in average score from the    
                       base case: -0.0414                                                          (00:05:49)
[INFO]       Auto_mut: Effect of mutation residue number 109 from chain A (tyrosine) into aspartic 
                       acid: Energy difference: 0.5521 kcal/mol, Difference in average score from  
                       the base case: -0.0429                                                      (00:05:49)
[INFO]       Auto_mut: Effect of mutation residue number 109 from chain A (tyrosine) into          
                       arginine: Energy difference: 0.1456 kcal/mol, Difference in average score   
                       from the base case: -0.0435                                                 (00:05:49)
[INFO]       Auto_mut: Effect of mutation residue number 193 from chain A (valine) into glutamic   
                       acid: Energy difference: 0.9915 kcal/mol, Difference in average score from  
                       the base case: -0.0533                                                      (00:05:49)
[INFO]       Auto_mut: Effect of mutation residue number 193 from chain A (valine) into lysine:    
                       Energy difference: -0.7401 kcal/mol, Difference in average score from the   
                       base case: -0.0515                                                          (00:05:49)
[INFO]       Auto_mut: Effect of mutation residue number 193 from chain A (valine) into aspartic   
                       acid: Energy difference: 1.1388 kcal/mol, Difference in average score from  
                       the base case: -0.0518                                                      (00:05:49)
[INFO]       Auto_mut: Effect of mutation residue number 193 from chain A (valine) into arginine:  
                       Energy difference: 0.1613 kcal/mol, Difference in average score from the    
                       base case: -0.0452                                                          (00:05:49)
[INFO]       Auto_mut: Effect of mutation residue number 108 from chain A (valine) into glutamic   
                       acid: Energy difference: 2.0795 kcal/mol, Difference in average score from  
                       the base case: -0.0103                                                      (00:05:49)
[INFO]       Auto_mut: Effect of mutation residue number 108 from chain A (valine) into lysine:    
                       Energy difference: 1.3339 kcal/mol, Difference in average score from the    
                       base case: -0.0113                                                          (00:05:49)
[INFO]       Auto_mut: Effect of mutation residue number 108 from chain A (valine) into aspartic   
                       acid: Energy difference: 3.8137 kcal/mol, Difference in average score from  
                       the base case: -0.0081                                                      (00:05:49)
[INFO]       Auto_mut: Effect of mutation residue number 108 from chain A (valine) into arginine:  
                       Energy difference: 1.8589 kcal/mol, Difference in average score from the    
                       base case: -0.0204                                                          (00:05:49)
[INFO]       Auto_mut: Effect of mutation residue number 131 from chain A (isoleucine) into        
                       glutamic acid: Energy difference: 0.4156 kcal/mol, Difference in average    
                       score from the base case: -0.0703                                           (00:05:49)
[INFO]       Auto_mut: Effect of mutation residue number 131 from chain A (isoleucine) into        
                       lysine: Energy difference: 0.4642 kcal/mol, Difference in average score     
                       from the base case: -0.0705                                                 (00:05:49)
[INFO]       Auto_mut: Effect of mutation residue number 131 from chain A (isoleucine) into        
                       aspartic acid: Energy difference: 0.6761 kcal/mol, Difference in average    
                       score from the base case: -0.0657                                           (00:05:49)
[INFO]       Auto_mut: Effect of mutation residue number 131 from chain A (isoleucine) into        
                       arginine: Energy difference: -0.1999 kcal/mol, Difference in average score  
                       from the base case: -0.0718                                                 (00:05:49)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:54)
Show buried residues
Minimal score value
-2.5495
Maximal score value
1.6608
Average score
-0.5773
Total score value
-111.9919
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
1 Q A -1.6460
2 T A -1.6265
3 T A -0.9452
4 P A -1.2618
5 N A -1.8452
6 S A -1.2372
7 E A -1.1673
8 G A -0.1039
9 W A 0.3080
10 H A -0.8258
11 D A -1.9012
12 G A -1.0412
13 Y A -0.3391
14 Y A 0.0000
15 Y A -0.1999
16 S A 0.0000
17 W A 0.0000
18 W A -0.8532
19 T A 0.0000
20 D A -2.4215
21 G A -2.1734
22 G A -1.3520
23 A A 0.0000
24 Q A -1.9250
25 A A 0.0000
26 T A -0.6763
27 Y A 0.0000
28 T A -0.4647
29 N A -0.5749
30 L A -0.4926
31 P A -0.7208
32 G A -0.9426
33 G A 0.0000
34 C A -0.5949
35 Y A 0.0000
36 E A -0.9550
37 I A 0.0000
38 S A -0.7189
39 W A 0.0000
40 S A -0.6513
41 G A -0.3378
42 G A -0.1650
43 G A 0.0000
44 N A -0.3396
45 L A 0.0000
46 V A 0.0000
47 G A 0.0000
48 G A 0.0000
49 K A 0.0000
50 G A 0.0000
51 W A 0.0680
52 N A -0.0901
53 P A -0.4614
54 G A 0.0000
55 L A -0.2382
56 N A -1.3074
57 N A -1.7803
58 R A 0.0000
59 A A -0.7617
60 I A 0.0000
61 H A -0.6002
62 F A 0.0000
63 D A -1.0295
64 G A -0.6768
65 V A -0.1703
66 Y A 0.0000
67 Q A -1.4345
68 P A -1.2912
69 N A -1.5628
70 G A -0.5481
71 N A -0.0076
72 S A 0.0000
73 Y A 0.0000
74 L A 0.0000
75 A A 0.0000
76 V A 0.0000
77 Y A 0.0000
78 G A 0.0000
79 W A 0.0000
80 T A 0.0000
81 R A -1.9808
82 N A -2.3271
83 P A -1.6882
84 L A -1.0031
85 V A 0.0000
86 E A 0.0000
87 Y A 0.0000
88 Y A 0.0000
89 I A 0.0000
90 V A 0.0000
91 E A 0.0000
92 N A -1.0223
93 F A -0.5437
94 G A -0.7739
95 T A -0.3118
96 Y A 0.2037
97 D A -0.5669
98 P A 0.0000
99 S A 0.0000
100 S A -1.4059
101 D A -2.2763
102 A A -1.6200
103 T A -1.4950
104 D A -2.2365
105 L A -1.0964
106 G A -0.7826
107 T A -0.1921
108 V A 0.5695
109 Y A 1.1999
110 C A 0.0000
111 D A -0.5552
112 G A -0.5381
113 S A 0.0000
114 T A -0.2107
115 Y A 0.0000
116 R A -0.9142
117 L A 0.0000
118 G A 0.0000
119 K A -1.1266
120 S A -1.0942
121 T A -0.7298
122 R A -1.0296
123 Y A 0.0654
124 N A -0.7573
125 A A -0.3734
126 P A -0.4835
127 S A -0.4637
128 I A -0.1772
129 D A -0.9858
130 G A -0.4308
131 I A 0.5353
132 Q A -0.6054
133 T A -0.4636
134 F A 0.0000
135 D A -0.6731
136 Q A 0.0000
137 Y A 0.0000
138 W A 0.0000
139 S A 0.0000
140 V A 0.0000
141 R A 0.0000
142 Q A -2.1458
143 N A -2.4677
144 K A -2.2298
145 R A -1.4858
146 S A -0.7090
147 S A -0.7538
148 G A -0.6514
149 T A -0.6361
150 V A 0.0000
151 Q A -1.5021
152 T A 0.0000
153 G A -1.4078
154 C A -0.7493
155 H A 0.0000
156 F A 0.0000
157 D A -2.1750
158 A A 0.0000
159 W A 0.0000
160 A A -1.8820
161 R A -2.4041
162 A A -1.5720
163 G A -1.2983
164 L A -1.2399
165 N A -1.6716
166 V A -1.8506
167 N A -2.2765
168 G A -2.3557
169 D A -2.5495
170 H A -1.3728
171 Y A -0.3443
172 Y A 0.0000
173 Q A 0.0000
174 I A 0.0000
175 V A 0.0000
176 A A 0.0000
177 V A 0.0000
178 E A -0.0711
179 G A 0.0000
180 Y A 1.2658
181 F A 1.6608
182 S A 0.0000
183 S A -0.6201
184 G A -0.9510
185 Y A -0.6828
186 A A 0.0000
187 R A -1.5335
188 I A 0.0000
189 C A -0.4231
190 V A 0.0000
191 A A -0.2808
192 D A -0.5288
193 V A 0.6988
194 G A -0.3503
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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
VK193A -0.7401 -0.0515 View CSV PDB
IR131A -0.1999 -0.0718 View CSV PDB
FR181A -0.019 -0.0792 View CSV PDB
YK109A 0.0299 -0.0414 View CSV PDB
YR109A 0.1456 -0.0435 View CSV PDB
VR193A 0.1613 -0.0452 View CSV PDB
IE131A 0.4156 -0.0703 View CSV PDB
FK181A 0.6924 -0.0709 View CSV PDB
YR180A 0.6627 -0.0266 View CSV PDB
YE180A 1.0589 -0.0174 View CSV PDB
VR108A 1.8589 -0.0204 View CSV PDB
VK108A 1.3339 -0.0113 View CSV PDB
 
Laboratory of Theory of Biopolymers 2018