Project name: project1

Status: done

Started: 2026-03-19 03:27:47
Settings
Chain sequence(s) A: GMGCSSPPCECHQEEDFRVTCKDIQRIPSLPPSTQTLKLIETHLRTIPSHAFSNLPNISRIYVSIDVTLQQLESHSFYNLSKVTHIEIRNTRNLTYIDPDALKELPLLKFLGIFNTGLKMFPDLTKVYSTDIFFILEITDNPYMTSIPVNAFQGLCNETLTLKLYNNGFTSVQGYAFNGTKLDAVYLNKNKYLTVIDKDAFGGVYSGPSLLDVSQTSVTALPSKGLEHLKELIARNTWTL
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]                                                (00:00:01)
[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 minimalization                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:04:41)
[INFO]       Auto_mut: Residue number 153 from chain A and a score of 2.160 (phenylalanine)        
                       selected for automated muatation                                            (00:04:42)
[INFO]       Auto_mut: Residue number 152 from chain A and a score of 2.019 (isoleucine) selected  
                       for automated muatation                                                     (00:04:42)
[INFO]       Auto_mut: Residue number 260 from chain A and a score of 1.786 (leucine) selected for 
                       automated muatation                                                         (00:04:42)
[INFO]       Auto_mut: Residue number 215 from chain A and a score of 1.389 (valine) selected for  
                       automated muatation                                                         (00:04:42)
[INFO]       Auto_mut: Residue number 239 from chain A and a score of 1.171 (threonine) selected   
                       for automated muatation                                                     (00:04:42)
[INFO]       Auto_mut: Residue number 259 from chain A and a score of 0.986 (threonine) selected   
                       for automated muatation                                                     (00:04:42)
[INFO]       Auto_mut: Mutating residue number 152 from chain A (isoleucine) into glutamic acid    (00:04:42)
[INFO]       Auto_mut: Mutating residue number 153 from chain A (phenylalanine) into glutamic acid 
                       Mutating residue number 153 from chain A (phenylalanine) into glutamic acid (00:04:42)
[INFO]       Auto_mut: Mutating residue number 153 from chain A (phenylalanine) into aspartic acid 
                       Mutating residue number 153 from chain A (phenylalanine) into aspartic acid (00:04:42)
[INFO]       Auto_mut: Mutating residue number 153 from chain A (phenylalanine) into arginine      (00:06:55)
[INFO]       Auto_mut: Mutating residue number 152 from chain A (isoleucine) into lysine           (00:06:57)
[INFO]       Auto_mut: Mutating residue number 153 from chain A (phenylalanine) into lysine        (00:06:59)
[INFO]       Auto_mut: Mutating residue number 152 from chain A (isoleucine) into aspartic acid    (00:09:28)
[INFO]       Auto_mut: Mutating residue number 260 from chain A (leucine) into glutamic acid       (00:09:32)
[INFO]       Auto_mut: Mutating residue number 260 from chain A (leucine) into aspartic acid       (00:09:41)
[INFO]       Auto_mut: Mutating residue number 152 from chain A (isoleucine) into arginine         (00:11:39)
[INFO]       Auto_mut: Mutating residue number 260 from chain A (leucine) into lysine              (00:11:41)
[INFO]       Auto_mut: Mutating residue number 260 from chain A (leucine) into arginine            (00:11:48)
[INFO]       Auto_mut: Mutating residue number 215 from chain A (valine) into glutamic acid        (00:13:53)
[INFO]       Auto_mut: Mutating residue number 215 from chain A (valine) into aspartic acid        (00:13:58)
[INFO]       Auto_mut: Mutating residue number 239 from chain A (threonine) into glutamic acid     (00:14:01)
[INFO]       Auto_mut: Mutating residue number 215 from chain A (valine) into arginine             (00:16:10)
[INFO]       Auto_mut: Mutating residue number 215 from chain A (valine) into lysine               (00:16:11)
[INFO]       Auto_mut: Mutating residue number 239 from chain A (threonine) into lysine            (00:16:16)
[INFO]       Auto_mut: Mutating residue number 239 from chain A (threonine) into aspartic acid     (00:18:36)
[INFO]       Auto_mut: Mutating residue number 259 from chain A (threonine) into glutamic acid     (00:18:47)
[INFO]       Auto_mut: Mutating residue number 259 from chain A (threonine) into aspartic acid     (00:18:50)
[INFO]       Auto_mut: Mutating residue number 239 from chain A (threonine) into arginine          (00:20:46)
[INFO]       Auto_mut: Mutating residue number 259 from chain A (threonine) into lysine            (00:20:57)
[INFO]       Auto_mut: Mutating residue number 259 from chain A (threonine) into arginine          (00:21:00)
[INFO]       Auto_mut: Effect of mutation residue number 153 from chain A (phenylalanine) into     
                       glutamic acid: Energy difference: 1.4067 kcal/mol, Difference in average    
                       score from the base case: -0.0500                                           (00:23:19)
[INFO]       Auto_mut: Effect of mutation residue number 153 from chain A (phenylalanine) into     
                       lysine: Energy difference: 0.5481 kcal/mol, Difference in average score     
                       from the base case: -0.0435                                                 (00:23:19)
[INFO]       Auto_mut: Effect of mutation residue number 153 from chain A (phenylalanine) into     
                       aspartic acid: Energy difference: 2.0003 kcal/mol, Difference in average    
                       score from the base case: -0.0545                                           (00:23:19)
[INFO]       Auto_mut: Effect of mutation residue number 153 from chain A (phenylalanine) into     
                       arginine: Energy difference: 0.1389 kcal/mol, Difference in average score   
                       from the base case: -0.0323                                                 (00:23:19)
[INFO]       Auto_mut: Effect of mutation residue number 152 from chain A (isoleucine) into        
                       glutamic acid: Energy difference: 0.1427 kcal/mol, Difference in average    
                       score from the base case: -0.0637                                           (00:23:19)
[INFO]       Auto_mut: Effect of mutation residue number 152 from chain A (isoleucine) into        
                       lysine: Energy difference: -0.1290 kcal/mol, Difference in average score    
                       from the base case: -0.0661                                                 (00:23:19)
[INFO]       Auto_mut: Effect of mutation residue number 152 from chain A (isoleucine) into        
                       aspartic acid: Energy difference: 0.8917 kcal/mol, Difference in average    
                       score from the base case: -0.0697                                           (00:23:19)
[INFO]       Auto_mut: Effect of mutation residue number 152 from chain A (isoleucine) into        
                       arginine: Energy difference: -0.4557 kcal/mol, Difference in average score  
                       from the base case: -0.0524                                                 (00:23:19)
[INFO]       Auto_mut: Effect of mutation residue number 260 from chain A (leucine) into glutamic  
                       acid: Energy difference: 2.0228 kcal/mol, Difference in average score from  
                       the base case: -0.0532                                                      (00:23:19)
[INFO]       Auto_mut: Effect of mutation residue number 260 from chain A (leucine) into lysine:   
                       Energy difference: 1.3135 kcal/mol, Difference in average score from the    
                       base case: -0.0541                                                          (00:23:19)
[INFO]       Auto_mut: Effect of mutation residue number 260 from chain A (leucine) into aspartic  
                       acid: Energy difference: 2.4603 kcal/mol, Difference in average score from  
                       the base case: -0.0520                                                      (00:23:19)
[INFO]       Auto_mut: Effect of mutation residue number 260 from chain A (leucine) into arginine: 
                       Energy difference: 1.4713 kcal/mol, Difference in average score from the    
                       base case: -0.0594                                                          (00:23:19)
[INFO]       Auto_mut: Effect of mutation residue number 215 from chain A (valine) into glutamic   
                       acid: Energy difference: 0.3915 kcal/mol, Difference in average score from  
                       the base case: -0.0604                                                      (00:23:19)
[INFO]       Auto_mut: Effect of mutation residue number 215 from chain A (valine) into lysine:    
                       Energy difference: -0.2154 kcal/mol, Difference in average score from the   
                       base case: -0.0580                                                          (00:23:19)
[INFO]       Auto_mut: Effect of mutation residue number 215 from chain A (valine) into aspartic   
                       acid: Energy difference: -0.2225 kcal/mol, Difference in average score from 
                       the base case: -0.0597                                                      (00:23:19)
[INFO]       Auto_mut: Effect of mutation residue number 215 from chain A (valine) into arginine:  
                       Energy difference: -0.5045 kcal/mol, Difference in average score from the   
                       base case: -0.0600                                                          (00:23:19)
[INFO]       Auto_mut: Effect of mutation residue number 239 from chain A (threonine) into         
                       glutamic acid: Energy difference: -0.5902 kcal/mol, Difference in average   
                       score from the base case: -0.0352                                           (00:23:19)
[INFO]       Auto_mut: Effect of mutation residue number 239 from chain A (threonine) into lysine: 
                       Energy difference: -1.1022 kcal/mol, Difference in average score from the   
                       base case: -0.0389                                                          (00:23:19)
[INFO]       Auto_mut: Effect of mutation residue number 239 from chain A (threonine) into         
                       aspartic acid: Energy difference: -0.1920 kcal/mol, Difference in average   
                       score from the base case: -0.0259                                           (00:23:19)
[INFO]       Auto_mut: Effect of mutation residue number 239 from chain A (threonine) into         
                       arginine: Energy difference: -1.5584 kcal/mol, Difference in average score  
                       from the base case: -0.0278                                                 (00:23:19)
[INFO]       Auto_mut: Effect of mutation residue number 259 from chain A (threonine) into         
                       glutamic acid: Energy difference: -0.7406 kcal/mol, Difference in average   
                       score from the base case: -0.0233                                           (00:23:19)
[INFO]       Auto_mut: Effect of mutation residue number 259 from chain A (threonine) into lysine: 
                       Energy difference: -0.9211 kcal/mol, Difference in average score from the   
                       base case: -0.0171                                                          (00:23:19)
[INFO]       Auto_mut: Effect of mutation residue number 259 from chain A (threonine) into         
                       aspartic acid: Energy difference: -0.2234 kcal/mol, Difference in average   
                       score from the base case: -0.0288                                           (00:23:19)
[INFO]       Auto_mut: Effect of mutation residue number 259 from chain A (threonine) into         
                       arginine: Energy difference: -1.7557 kcal/mol, Difference in average score  
                       from the base case: -0.0164                                                 (00:23:19)
[INFO]       Main:     Simulation completed successfully.                                          (00:23:27)
Show buried residues
Minimal score value
-3.5891
Maximal score value
2.1605
Average score
-0.5515
Total score value
-132.3659
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
21 G A -0.2609
22 M A 0.3793
23 G A -0.4238
24 C A -0.5886
25 S A -0.4707
26 S A -0.6627
27 P A -0.9597
28 P A -1.5068
29 C A 0.0000
30 E A -2.3727
31 C A -1.4906
32 H A -2.4903
33 Q A -2.9674
34 E A -3.5891
35 E A -3.3345
36 D A -2.3987
37 F A 0.0000
38 R A -2.3139
39 V A 0.0000
40 T A -1.2597
41 C A 0.0000
42 K A -3.0591
43 D A -3.4963
44 I A 0.0000
45 Q A -3.1351
46 R A -3.0246
47 I A 0.0000
48 P A -0.9142
49 S A -0.6960
50 L A 0.0000
51 P A -0.5020
52 P A -0.8881
53 S A -0.6537
54 T A 0.0000
55 Q A -1.5794
56 T A 0.0000
57 L A 0.0000
58 K A -1.0811
59 L A 0.0000
60 I A -1.2416
61 E A -2.0099
62 T A 0.0000
63 H A -2.1081
64 L A 0.0000
65 R A -2.7237
66 T A -1.8167
67 I A 0.0000
68 P A -0.9595
69 S A -0.6655
70 H A -1.1365
71 A A -0.8495
72 F A 0.0000
73 S A -1.3154
74 N A -1.6983
75 L A 0.0000
76 P A -1.4241
77 N A -1.6330
78 I A 0.0000
79 S A -1.1848
80 R A -1.0789
81 I A 0.0000
82 Y A -0.1651
83 V A 0.0000
84 S A -0.1783
85 I A 0.1763
86 D A 0.0000
87 V A 0.4589
88 T A -0.9375
89 L A 0.0000
90 Q A -1.9179
91 Q A -1.3473
92 L A 0.0000
93 E A -0.9454
94 S A -0.8661
95 H A -1.0469
96 S A 0.0000
97 F A 0.0000
98 Y A -1.0569
99 N A -1.9825
100 L A 0.0000
101 S A -1.4430
102 K A -2.0424
103 V A 0.0000
104 T A -0.6682
105 H A -0.5328
106 I A 0.0000
107 E A -0.5605
108 I A 0.0000
109 R A -1.3339
110 N A -1.3625
111 T A 0.0000
112 R A -2.2124
113 N A -2.0379
114 L A 0.0000
115 T A -0.8807
116 Y A -0.1005
117 I A 0.0000
118 D A -0.6977
119 P A -0.8533
120 D A -1.1074
121 A A 0.0000
122 L A 0.0000
123 K A -1.3007
124 E A -1.4142
125 L A 0.0000
126 P A -0.5057
127 L A 0.1548
128 L A 0.0000
129 K A 0.3394
130 F A 0.2128
131 L A 0.0000
132 G A 0.0000
133 I A 0.0000
134 F A 0.0000
135 N A -1.4314
136 T A 0.0000
137 G A 0.0000
138 L A 0.0000
139 K A -1.1054
140 M A -0.2632
141 F A 0.0000
142 P A 0.0000
143 D A -1.1168
144 L A 0.0000
145 T A -0.6995
146 K A -0.8128
147 V A 0.0000
148 Y A -0.0048
149 S A 0.0000
150 T A 0.2116
151 D A 0.8539
152 I A 2.0186
153 F A 2.1605
154 F A 0.0000
155 I A 0.5612
156 L A 0.0000
157 E A 0.0000
158 I A 0.0000
159 T A 0.0000
160 D A -1.1034
161 N A 0.0000
162 P A -0.2605
163 Y A 0.0584
164 M A 0.0000
165 T A -0.0394
166 S A 0.0128
167 I A 0.0000
168 P A 0.2033
169 V A 0.8264
170 N A -0.3371
171 A A 0.0000
172 F A 0.0000
173 Q A -0.8699
174 G A -0.6669
175 L A 0.0000
176 C A 0.0000
177 N A -1.3836
178 E A -0.7557
179 T A -0.0999
180 L A 0.0000
181 T A 0.0928
182 L A 0.0000
183 K A -0.1481
184 L A 0.0000
185 Y A -0.5777
186 N A -1.1712
187 N A 0.0000
188 G A 0.0000
189 F A 0.0000
190 T A 0.4889
191 S A 0.3854
192 V A 0.0000
193 Q A -0.5371
194 G A -0.6344
195 Y A 0.1913
196 A A 0.0000
197 F A 0.0000
198 N A -0.1598
199 G A -0.3939
200 T A 0.0000
201 K A -1.0600
202 L A 0.0000
203 D A -1.0485
204 A A 0.0000
205 V A 0.0000
206 Y A 0.1963
207 L A 0.0000
208 N A 0.0000
209 K A -1.9041
210 N A 0.0000
211 K A -1.6322
212 Y A 0.3757
213 L A 0.0000
214 T A 0.9306
215 V A 1.3891
216 I A 0.0000
217 D A -1.2368
218 K A -1.8576
219 D A -1.8407
220 A A 0.0000
221 F A 0.0000
222 G A -0.6425
223 G A -0.2800
224 V A 0.4475
225 Y A 0.9067
226 S A -0.2496
227 G A -1.0223
228 P A 0.0000
229 S A -1.5844
230 L A -0.7011
231 L A 0.0000
232 D A 0.0000
233 V A 0.0000
234 S A 0.0000
235 Q A -2.3620
236 T A 0.0000
237 S A 0.1705
238 V A 0.0000
239 T A 1.1714
240 A A 0.6123
241 L A 0.2008
242 P A 0.0000
243 S A -1.5671
244 K A -2.3614
245 G A -1.4731
246 L A -1.4482
247 E A -2.7145
248 H A -2.3918
249 L A -1.7801
250 K A -2.4389
251 E A -1.5891
252 L A 0.1495
253 I A -0.1154
254 A A -0.5530
255 R A -2.3874
256 N A -2.0291
257 T A 0.0000
258 W A 0.8322
259 T A 0.9855
260 L A 1.7857
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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
TK239A -1.1022 -0.0389 View CSV PDB
VR215A -0.5045 -0.06 View CSV PDB
TR239A -1.5584 -0.0278 View CSV PDB
IR152A -0.4557 -0.0524 View CSV PDB
VD215A -0.2225 -0.0597 View CSV PDB
IK152A -0.129 -0.0661 View CSV PDB
TR259A -1.7557 -0.0164 View CSV PDB
TE259A -0.7406 -0.0233 View CSV PDB
FR153A 0.1389 -0.0323 View CSV PDB
FK153A 0.5481 -0.0435 View CSV PDB
LK260A 1.3135 -0.0541 View CSV PDB
LR260A 1.4713 -0.0594 View CSV PDB
 
Laboratory of Theory of Biopolymers 2018