Project name: L395-660TSA1

Status: done

Started: 2025-02-10 17:57:14
Settings
Chain sequence(s) A: MALTEELNTINSVLSTWVQLDASFSESSIPTAGLVGFLSNTTSSGDTWIDGYRCMNATVTKAAKVENGFKFTGPGSRATWPVNSRWDIKQYGFVDYNFTIVAMATIHQVPSESTPLLGASLRGNKRTKLIGLSYGAGGKWETVYDGTKTVQGGTWEPGREYQVALMLQDGNKGFVYVDGVLVGNPAMLPTPEERWTEFSHFYFGGDEGDSGSDATLTDVFLYNRPLSVGELKMIKEVED
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                                          (00:02:30)
[INFO]       Auto_mut: Residue number 180 from chain A and a score of 1.956 (valine) selected for  
                       automated muatation                                                         (00:02:31)
[INFO]       Auto_mut: Residue number 18 from chain A and a score of 1.474 (valine) selected for   
                       automated muatation                                                         (00:02:31)
[INFO]       Auto_mut: Residue number 181 from chain A and a score of 1.125 (leucine) selected for 
                       automated muatation                                                         (00:02:31)
[INFO]       Auto_mut: Residue number 228 from chain A and a score of 1.054 (valine) selected for  
                       automated muatation                                                         (00:02:31)
[INFO]       Auto_mut: Residue number 176 from chain A and a score of 1.014 (tyrosine) selected    
                       for automated muatation                                                     (00:02:31)
[INFO]       Auto_mut: Residue number 150 from chain A and a score of 0.915 (valine) selected for  
                       automated muatation                                                         (00:02:31)
[INFO]       Auto_mut: Mutating residue number 180 from chain A (valine) into glutamic acid        (00:02:31)
[INFO]       Auto_mut: Mutating residue number 180 from chain A (valine) into aspartic acid        (00:02:31)
[INFO]       Auto_mut: Mutating residue number 18 from chain A (valine) into glutamic acid         (00:02:31)
[INFO]       Auto_mut: Mutating residue number 18 from chain A (valine) into lysine                (00:03:33)
[INFO]       Auto_mut: Mutating residue number 180 from chain A (valine) into lysine               (00:03:41)
[INFO]       Auto_mut: Mutating residue number 180 from chain A (valine) into arginine             (00:03:47)
[INFO]       Auto_mut: Mutating residue number 18 from chain A (valine) into aspartic acid         (00:04:46)
[INFO]       Auto_mut: Mutating residue number 181 from chain A (leucine) into glutamic acid       (00:05:10)
[INFO]       Auto_mut: Mutating residue number 181 from chain A (leucine) into aspartic acid       (00:05:16)
[INFO]       Auto_mut: Mutating residue number 18 from chain A (valine) into arginine              (00:05:47)
[INFO]       Auto_mut: Mutating residue number 181 from chain A (leucine) into lysine              (00:06:13)
[INFO]       Auto_mut: Mutating residue number 181 from chain A (leucine) into arginine            (00:06:17)
[INFO]       Auto_mut: Mutating residue number 228 from chain A (valine) into glutamic acid        (00:07:00)
[INFO]       Auto_mut: Mutating residue number 228 from chain A (valine) into aspartic acid        (00:07:19)
[INFO]       Auto_mut: Mutating residue number 176 from chain A (tyrosine) into glutamic acid      (00:07:19)
[INFO]       Auto_mut: Mutating residue number 228 from chain A (valine) into lysine               (00:08:01)
[INFO]       Auto_mut: Mutating residue number 176 from chain A (tyrosine) into lysine             (00:08:18)
[INFO]       Auto_mut: Mutating residue number 228 from chain A (valine) into arginine             (00:08:20)
[INFO]       Auto_mut: Mutating residue number 176 from chain A (tyrosine) into aspartic acid      (00:09:10)
[INFO]       Auto_mut: Mutating residue number 150 from chain A (valine) into glutamic acid        (00:09:21)
[INFO]       Auto_mut: Mutating residue number 150 from chain A (valine) into aspartic acid        (00:09:24)
[INFO]       Auto_mut: Mutating residue number 176 from chain A (tyrosine) into arginine           (00:10:11)
[INFO]       Auto_mut: Mutating residue number 150 from chain A (valine) into lysine               (00:10:31)
[INFO]       Auto_mut: Mutating residue number 150 from chain A (valine) into arginine             (00:10:43)
[INFO]       Auto_mut: Effect of mutation residue number 180 from chain A (valine) into glutamic   
                       acid: Energy difference: -0.0461 kcal/mol, Difference in average score from 
                       the base case: -0.0615                                                      (00:12:03)
[INFO]       Auto_mut: Effect of mutation residue number 180 from chain A (valine) into lysine:    
                       Energy difference: -0.1751 kcal/mol, Difference in average score from the   
                       base case: -0.0559                                                          (00:12:03)
[INFO]       Auto_mut: Effect of mutation residue number 180 from chain A (valine) into aspartic   
                       acid: Energy difference: 0.1768 kcal/mol, Difference in average score from  
                       the base case: -0.0599                                                      (00:12:03)
[INFO]       Auto_mut: Effect of mutation residue number 180 from chain A (valine) into arginine:  
                       Energy difference: -0.9635 kcal/mol, Difference in average score from the   
                       base case: -0.0583                                                          (00:12:03)
[INFO]       Auto_mut: Effect of mutation residue number 18 from chain A (valine) into glutamic    
                       acid: Energy difference: -0.2127 kcal/mol, Difference in average score from 
                       the base case: -0.0792                                                      (00:12:03)
[INFO]       Auto_mut: Effect of mutation residue number 18 from chain A (valine) into lysine:     
                       Energy difference: -0.4786 kcal/mol, Difference in average score from the   
                       base case: -0.0826                                                          (00:12:03)
[INFO]       Auto_mut: Effect of mutation residue number 18 from chain A (valine) into aspartic    
                       acid: Energy difference: 0.2119 kcal/mol, Difference in average score from  
                       the base case: -0.0749                                                      (00:12:03)
[INFO]       Auto_mut: Effect of mutation residue number 18 from chain A (valine) into arginine:   
                       Energy difference: -0.4678 kcal/mol, Difference in average score from the   
                       base case: -0.0721                                                          (00:12:03)
[INFO]       Auto_mut: Effect of mutation residue number 181 from chain A (leucine) into glutamic  
                       acid: Energy difference: 2.1734 kcal/mol, Difference in average score from  
                       the base case: -0.0503                                                      (00:12:03)
[INFO]       Auto_mut: Effect of mutation residue number 181 from chain A (leucine) into lysine:   
                       Energy difference: 0.7254 kcal/mol, Difference in average score from the    
                       base case: -0.0389                                                          (00:12:03)
[INFO]       Auto_mut: Effect of mutation residue number 181 from chain A (leucine) into aspartic  
                       acid: Energy difference: 2.4088 kcal/mol, Difference in average score from  
                       the base case: -0.0491                                                      (00:12:03)
[INFO]       Auto_mut: Effect of mutation residue number 181 from chain A (leucine) into arginine: 
                       Energy difference: 0.4836 kcal/mol, Difference in average score from the    
                       base case: -0.0451                                                          (00:12:03)
[INFO]       Auto_mut: Effect of mutation residue number 228 from chain A (valine) into glutamic   
                       acid: Energy difference: -0.7224 kcal/mol, Difference in average score from 
                       the base case: -0.0655                                                      (00:12:03)
[INFO]       Auto_mut: Effect of mutation residue number 228 from chain A (valine) into lysine:    
                       Energy difference: -0.8209 kcal/mol, Difference in average score from the   
                       base case: -0.0635                                                          (00:12:03)
[INFO]       Auto_mut: Effect of mutation residue number 228 from chain A (valine) into aspartic   
                       acid: Energy difference: 0.2345 kcal/mol, Difference in average score from  
                       the base case: -0.0583                                                      (00:12:03)
[INFO]       Auto_mut: Effect of mutation residue number 228 from chain A (valine) into arginine:  
                       Energy difference: -1.1722 kcal/mol, Difference in average score from the   
                       base case: -0.0675                                                          (00:12:03)
[INFO]       Auto_mut: Effect of mutation residue number 176 from chain A (tyrosine) into glutamic 
                       acid: Energy difference: 4.1914 kcal/mol, Difference in average score from  
                       the base case: -0.0092                                                      (00:12:03)
[INFO]       Auto_mut: Effect of mutation residue number 176 from chain A (tyrosine) into lysine:  
                       Energy difference: 2.0347 kcal/mol, Difference in average score from the    
                       base case: -0.0087                                                          (00:12:03)
[INFO]       Auto_mut: Effect of mutation residue number 176 from chain A (tyrosine) into aspartic 
                       acid: Energy difference: 5.0929 kcal/mol, Difference in average score from  
                       the base case: -0.0125                                                      (00:12:03)
[INFO]       Auto_mut: Effect of mutation residue number 176 from chain A (tyrosine) into          
                       arginine: Energy difference: 2.1737 kcal/mol, Difference in average score   
                       from the base case: -0.0196                                                 (00:12:03)
[INFO]       Auto_mut: Effect of mutation residue number 150 from chain A (valine) into glutamic   
                       acid: Energy difference: 0.4919 kcal/mol, Difference in average score from  
                       the base case: -0.0685                                                      (00:12:03)
[INFO]       Auto_mut: Effect of mutation residue number 150 from chain A (valine) into lysine:    
                       Energy difference: -0.4409 kcal/mol, Difference in average score from the   
                       base case: -0.0663                                                          (00:12:03)
[INFO]       Auto_mut: Effect of mutation residue number 150 from chain A (valine) into aspartic   
                       acid: Energy difference: -0.1002 kcal/mol, Difference in average score from 
                       the base case: -0.0683                                                      (00:12:03)
[INFO]       Auto_mut: Effect of mutation residue number 150 from chain A (valine) into arginine:  
                       Energy difference: -0.9373 kcal/mol, Difference in average score from the   
                       base case: -0.0670                                                          (00:12:03)
[INFO]       Main:     Simulation completed successfully.                                          (00:12:07)
Show buried residues
Minimal score value
-3.2893
Maximal score value
1.956
Average score
-0.6782
Total score value
-162.0835
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 M A 0.8078
2 A A 0.5453
3 L A 0.8602
4 T A -0.3492
5 E A -1.9307
6 E A -1.4270
7 L A -0.4878
8 N A -1.7036
9 T A -0.9075
10 I A 0.0218
11 N A -0.9934
12 S A -0.3343
13 V A 0.4796
14 L A 0.8981
15 S A 0.5034
16 T A 0.3357
17 W A 0.8691
18 V A 1.4738
19 Q A -0.1838
20 L A -0.1906
21 D A -0.4005
22 A A -0.6496
23 S A -0.9117
24 F A 0.0000
25 S A -1.4506
26 E A -2.0985
27 S A -1.4990
28 S A -0.9227
29 I A 0.0000
30 P A -0.4163
31 T A -0.1964
32 A A -0.2282
33 G A -0.3861
34 L A 0.0000
35 V A -0.0109
36 G A 0.0000
37 F A 0.0000
38 L A 0.0000
39 S A -1.3258
40 N A -2.0817
41 T A -1.6806
42 T A -0.9345
43 S A -0.9355
44 S A -0.9959
45 G A -1.7084
46 D A -1.9473
47 T A -1.2425
48 W A 0.0000
49 I A -0.7602
50 D A 0.0000
51 G A -0.5423
52 Y A 0.0000
53 R A -0.8832
54 C A -0.3629
55 M A -0.4831
56 N A -0.9317
57 A A 0.0000
58 T A -0.6242
59 V A 0.0000
60 T A -1.3177
61 K A -2.3263
62 A A -1.7714
63 A A -1.5194
64 K A -2.7854
65 V A -1.8974
66 E A -2.7444
67 N A -2.3332
68 G A 0.0000
69 F A 0.0000
70 K A -1.6457
71 F A 0.0000
72 T A -1.0883
73 G A -1.1359
74 P A -1.8008
75 G A -1.7765
76 S A 0.0000
77 R A -1.1264
78 A A 0.0000
79 T A -0.2995
80 W A 0.0000
81 P A -0.3828
82 V A 0.0000
83 N A 0.0000
84 S A -1.3285
85 R A -1.7161
86 W A -0.3297
87 D A -1.1336
88 I A 0.1851
89 K A -1.4223
90 Q A -0.9598
91 Y A 0.0000
92 G A -0.3474
93 F A 0.1436
94 V A 0.0000
95 D A 0.0000
96 Y A 0.1106
97 N A -0.7270
98 F A 0.0000
99 T A 0.0000
100 I A 0.0000
101 V A 0.0000
102 A A 0.0000
103 M A -0.5557
104 A A 0.0000
105 T A -1.8099
106 I A 0.0000
107 H A -1.6319
108 Q A -1.0566
109 V A 0.3183
110 P A -0.4171
111 S A -0.9122
112 E A -1.7811
113 S A -0.9413
114 T A 0.0000
115 P A -0.3845
116 L A 0.0000
117 L A 0.0000
118 G A 0.0000
119 A A 0.0000
120 S A 0.0000
121 L A 0.0000
122 R A -1.8951
123 G A -2.1892
124 N A -2.9497
125 K A -3.2842
126 R A -3.2893
127 T A -2.4391
128 K A -1.8470
129 L A 0.0000
130 I A 0.0000
131 G A 0.0000
132 L A 0.0000
133 S A 0.0000
134 Y A 0.0000
135 G A 0.0000
136 A A -0.5305
137 G A -0.5588
138 G A -0.8327
139 K A -1.2091
140 W A 0.0000
141 E A 0.0000
142 T A 0.0000
143 V A -0.3850
144 Y A -0.5079
145 D A -1.2426
146 G A -1.7634
147 T A -1.1888
148 K A -1.0639
149 T A 0.0764
150 V A 0.9154
151 Q A -0.2445
152 G A -0.7222
153 G A -0.5692
154 T A -1.2463
155 W A 0.0000
156 E A -2.6306
157 P A -2.0180
158 G A -2.2459
159 R A -2.7625
160 E A -2.8412
161 Y A 0.0000
162 Q A 0.0000
163 V A 0.0000
164 A A 0.0000
165 L A 0.0000
166 M A 0.0000
167 L A 0.0000
168 Q A -1.1945
169 D A -1.9134
170 G A 0.0000
171 N A -0.8304
172 K A -0.7862
173 G A 0.0000
174 F A -0.0343
175 V A 0.0000
176 Y A 1.0138
177 V A 0.0000
178 D A -0.0881
179 G A 0.0000
180 V A 1.9560
181 L A 1.1249
182 V A 0.0000
183 G A -0.5021
184 N A -1.2581
185 P A -0.4955
186 A A -0.0497
187 M A 0.5626
188 L A 0.0000
189 P A -0.8580
190 T A -1.3122
191 P A -1.5044
192 E A -2.5377
193 E A -2.4991
194 R A -1.5714
195 W A -0.3825
196 T A -1.0112
197 E A -1.3531
198 F A 0.0000
199 S A -1.1359
200 H A -0.5190
201 F A 0.0000
202 Y A 0.0000
203 F A 0.0000
204 G A 0.0000
205 G A 0.0000
206 D A -1.7555
207 E A -2.6202
208 G A -2.4132
209 D A -2.5984
210 S A -2.0558
211 G A -1.6036
212 S A 0.0000
213 D A -1.0146
214 A A 0.0000
215 T A -0.8922
216 L A 0.0000
217 T A -0.9264
218 D A -0.9875
219 V A 0.0000
220 F A 0.0000
221 L A 0.0000
222 Y A 0.0000
223 N A -0.7115
224 R A -1.0385
225 P A -0.6564
226 L A 0.0000
227 S A -0.0111
228 V A 1.0540
229 G A -0.2509
230 E A -0.4452
231 L A 0.0000
232 K A -1.0730
233 M A -0.7956
234 I A 0.0000
235 K A -2.1727
236 E A -2.5994
237 V A -1.3742
238 E A -2.8670
239 D A -2.6586
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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
VR228A -1.1722 -0.0675 View CSV PDB
VR150A -0.9373 -0.067 View CSV PDB
VR180A -0.9635 -0.0583 View CSV PDB
VK228A -0.8209 -0.0635 View CSV PDB
VK18A -0.4786 -0.0826 View CSV PDB
VR18A -0.4678 -0.0721 View CSV PDB
VK150A -0.4409 -0.0663 View CSV PDB
VK180A -0.1751 -0.0559 View CSV PDB
LR181A 0.4836 -0.0451 View CSV PDB
LK181A 0.7254 -0.0389 View CSV PDB
YR176A 2.1737 -0.0196 View CSV PDB
YK176A 2.0347 -0.0087 View CSV PDB
 
Laboratory of Theory of Biopolymers 2018