Project name: galt

Status: done

Started: 2025-11-10 08:13:31
Settings
Chain sequence(s) A: MRVFAISLNQKVCDTFGLVFRDTTTLLNSINATHHQAQIFDAIYSKTFEGGLHPLVKKHLHPYFITQNIKDMGITTNLISEVSKFYYALKYHAKFMSLGELGCYASHYSLWEKCIELNEAICILEDDITLKEDFKEGLDFLEKHIQELGYIRLMHLLYDASVKSEPLSHKNHEIQERVGIIKAYSEGVGTQGYVITPKIAKVFLKCSRKWVVPVDTIMDATFIHGVKNLVLQPFVIADDEQISTIARKEEPYSPKIALMRELHFKYLKYWQFV
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                                        (00:00:02)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:07:28)
[INFO]       Auto_mut: Residue number 79 from chain A and a score of 2.703 (isoleucine) selected   
                       for automated muatation                                                     (00:07:31)
[INFO]       Auto_mut: Residue number 82 from chain A and a score of 2.644 (valine) selected for   
                       automated muatation                                                         (00:07:31)
[INFO]       Auto_mut: Residue number 78 from chain A and a score of 2.107 (leucine) selected for  
                       automated muatation                                                         (00:07:31)
[INFO]       Auto_mut: Residue number 83 from chain A and a score of 1.993 (serine) selected for   
                       automated muatation                                                         (00:07:31)
[INFO]       Auto_mut: Residue number 86 from chain A and a score of 1.738 (tyrosine) selected for 
                       automated muatation                                                         (00:07:31)
[INFO]       Auto_mut: Residue number 273 from chain A and a score of 1.423 (valine) selected for  
                       automated muatation                                                         (00:07:31)
[INFO]       Auto_mut: Mutating residue number 79 from chain A (isoleucine) into glutamic acid     (00:07:31)
[INFO]       Auto_mut: Mutating residue number 79 from chain A (isoleucine) into aspartic acid     (00:07:31)
[INFO]       Auto_mut: Mutating residue number 82 from chain A (valine) into glutamic acid         (00:07:31)
[INFO]       Auto_mut: Mutating residue number 79 from chain A (isoleucine) into arginine          (00:11:34)
[INFO]       Auto_mut: Mutating residue number 82 from chain A (valine) into lysine                (00:11:38)
[INFO]       Auto_mut: Mutating residue number 79 from chain A (isoleucine) into lysine            (00:12:00)
[INFO]       Auto_mut: Mutating residue number 82 from chain A (valine) into aspartic acid         (00:16:08)
[INFO]       Auto_mut: Mutating residue number 78 from chain A (leucine) into glutamic acid        (00:16:09)
[INFO]       Auto_mut: Mutating residue number 78 from chain A (leucine) into aspartic acid        (00:16:23)
[INFO]       Auto_mut: Mutating residue number 82 from chain A (valine) into arginine              (00:20:10)
[INFO]       Auto_mut: Mutating residue number 78 from chain A (leucine) into arginine             (00:20:38)
[INFO]       Auto_mut: Mutating residue number 78 from chain A (leucine) into lysine               (00:21:08)
[INFO]       Auto_mut: Mutating residue number 83 from chain A (serine) into glutamic acid         (00:24:40)
[INFO]       Auto_mut: Mutating residue number 83 from chain A (serine) into aspartic acid         (00:25:54)
[INFO]       Auto_mut: Mutating residue number 86 from chain A (tyrosine) into glutamic acid       (00:25:58)
[INFO]       Auto_mut: Mutating residue number 83 from chain A (serine) into lysine                (00:29:57)
[INFO]       Auto_mut: Mutating residue number 86 from chain A (tyrosine) into lysine              (00:30:43)
[INFO]       Auto_mut: Mutating residue number 83 from chain A (serine) into arginine              (00:30:51)
[INFO]       Auto_mut: Mutating residue number 86 from chain A (tyrosine) into aspartic acid       (00:35:07)
[INFO]       Auto_mut: Mutating residue number 273 from chain A (valine) into glutamic acid        (00:35:23)
[INFO]       Auto_mut: Mutating residue number 273 from chain A (valine) into aspartic acid        (00:37:11)
[INFO]       Auto_mut: Mutating residue number 86 from chain A (tyrosine) into arginine            (00:39:49)
[INFO]       Auto_mut: Mutating residue number 273 from chain A (valine) into lysine               (00:39:54)
[INFO]       Auto_mut: Mutating residue number 273 from chain A (valine) into arginine             (00:42:25)
[INFO]       Auto_mut: Effect of mutation residue number 79 from chain A (isoleucine) into         
                       glutamic acid: Energy difference: -0.4555 kcal/mol, Difference in average   
                       score from the base case: -0.0413                                           (00:46:40)
[INFO]       Auto_mut: Effect of mutation residue number 79 from chain A (isoleucine) into lysine: 
                       Energy difference: -0.0531 kcal/mol, Difference in average score from the   
                       base case: -0.0438                                                          (00:46:40)
[INFO]       Auto_mut: Effect of mutation residue number 79 from chain A (isoleucine) into         
                       aspartic acid: Energy difference: -0.1754 kcal/mol, Difference in average   
                       score from the base case: -0.0468                                           (00:46:40)
[INFO]       Auto_mut: Effect of mutation residue number 79 from chain A (isoleucine) into         
                       arginine: Energy difference: -0.0574 kcal/mol, Difference in average score  
                       from the base case: -0.0474                                                 (00:46:40)
[INFO]       Auto_mut: Effect of mutation residue number 82 from chain A (valine) into glutamic    
                       acid: Energy difference: -0.2839 kcal/mol, Difference in average score from 
                       the base case: -0.0447                                                      (00:46:40)
[INFO]       Auto_mut: Effect of mutation residue number 82 from chain A (valine) into lysine:     
                       Energy difference: -0.3732 kcal/mol, Difference in average score from the   
                       base case: -0.0433                                                          (00:46:40)
[INFO]       Auto_mut: Effect of mutation residue number 82 from chain A (valine) into aspartic    
                       acid: Energy difference: 0.1861 kcal/mol, Difference in average score from  
                       the base case: -0.0474                                                      (00:46:40)
[INFO]       Auto_mut: Effect of mutation residue number 82 from chain A (valine) into arginine:   
                       Energy difference: -0.2600 kcal/mol, Difference in average score from the   
                       base case: -0.0466                                                          (00:46:40)
[INFO]       Auto_mut: Effect of mutation residue number 78 from chain A (leucine) into glutamic   
                       acid: Energy difference: -0.6904 kcal/mol, Difference in average score from 
                       the base case: -0.0382                                                      (00:46:40)
[INFO]       Auto_mut: Effect of mutation residue number 78 from chain A (leucine) into lysine:    
                       Energy difference: 0.2333 kcal/mol, Difference in average score from the    
                       base case: -0.0375                                                          (00:46:40)
[INFO]       Auto_mut: Effect of mutation residue number 78 from chain A (leucine) into aspartic   
                       acid: Energy difference: 0.5363 kcal/mol, Difference in average score from  
                       the base case: -0.0402                                                      (00:46:40)
[INFO]       Auto_mut: Effect of mutation residue number 78 from chain A (leucine) into arginine:  
                       Energy difference: 0.1866 kcal/mol, Difference in average score from the    
                       base case: -0.0408                                                          (00:46:40)
[INFO]       Auto_mut: Effect of mutation residue number 83 from chain A (serine) into glutamic    
                       acid: Energy difference: -1.2572 kcal/mol, Difference in average score from 
                       the base case: -0.0174                                                      (00:46:41)
[INFO]       Auto_mut: Effect of mutation residue number 83 from chain A (serine) into lysine:     
                       Energy difference: -0.7041 kcal/mol, Difference in average score from the   
                       base case: -0.0115                                                          (00:46:41)
[INFO]       Auto_mut: Effect of mutation residue number 83 from chain A (serine) into aspartic    
                       acid: Energy difference: -0.6561 kcal/mol, Difference in average score from 
                       the base case: -0.0134                                                      (00:46:41)
[INFO]       Auto_mut: Effect of mutation residue number 83 from chain A (serine) into arginine:   
                       Energy difference: -2.3638 kcal/mol, Difference in average score from the   
                       base case: -0.0216                                                          (00:46:41)
[INFO]       Auto_mut: Effect of mutation residue number 86 from chain A (tyrosine) into glutamic  
                       acid: Energy difference: 0.4296 kcal/mol, Difference in average score from  
                       the base case: -0.0350                                                      (00:46:41)
[INFO]       Auto_mut: Effect of mutation residue number 86 from chain A (tyrosine) into lysine:   
                       Energy difference: 0.5850 kcal/mol, Difference in average score from the    
                       base case: -0.0363                                                          (00:46:41)
[INFO]       Auto_mut: Effect of mutation residue number 86 from chain A (tyrosine) into aspartic  
                       acid: Energy difference: 1.0131 kcal/mol, Difference in average score from  
                       the base case: -0.0403                                                      (00:46:41)
[INFO]       Auto_mut: Effect of mutation residue number 86 from chain A (tyrosine) into arginine: 
                       Energy difference: 0.0011 kcal/mol, Difference in average score from the    
                       base case: -0.0404                                                          (00:46:41)
[INFO]       Auto_mut: Effect of mutation residue number 273 from chain A (valine) into glutamic   
                       acid: Energy difference: 0.4951 kcal/mol, Difference in average score from  
                       the base case: -0.0527                                                      (00:46:41)
[INFO]       Auto_mut: Effect of mutation residue number 273 from chain A (valine) into lysine:    
                       Energy difference: 1.1262 kcal/mol, Difference in average score from the    
                       base case: -0.0539                                                          (00:46:41)
[INFO]       Auto_mut: Effect of mutation residue number 273 from chain A (valine) into aspartic   
                       acid: Energy difference: 1.2263 kcal/mol, Difference in average score from  
                       the base case: -0.0542                                                      (00:46:41)
[INFO]       Auto_mut: Effect of mutation residue number 273 from chain A (valine) into arginine:  
                       Energy difference: 0.8970 kcal/mol, Difference in average score from the    
                       base case: -0.0575                                                          (00:46:41)
[INFO]       Main:     Simulation completed successfully.                                          (00:46:55)
Show buried residues
Minimal score value
-3.6417
Maximal score value
2.7027
Average score
-0.6777
Total score value
-184.9988
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 -1.0832
2 R A -1.3410
3 V A 0.0000
4 F A 0.0000
5 A A 0.0000
6 I A 0.0000
7 S A 0.0000
8 L A -0.4923
9 N A -1.5860
10 Q A -2.0131
11 K A -2.4442
12 V A 0.0000
13 C A 0.0000
14 D A -2.2350
15 T A -1.0322
16 F A -0.1668
17 G A -0.4484
18 L A 0.3876
19 V A 1.2773
20 F A 0.4465
21 R A -0.5459
22 D A -1.7643
23 T A -1.1117
24 T A -0.9752
25 T A -0.9688
26 L A 0.0000
27 L A -1.1649
28 N A -1.8369
29 S A -1.0706
30 I A 0.0000
31 N A -2.0901
32 A A -1.2374
33 T A -1.3507
34 H A -1.6798
35 H A 0.0000
36 Q A -2.1293
37 A A 0.0000
38 Q A -1.0750
39 I A 0.1062
40 F A -0.2801
41 D A -1.1803
42 A A -0.3910
43 I A -0.0519
44 Y A 0.2325
45 S A 0.0000
46 K A -0.6085
47 T A -0.1356
48 F A 0.6180
49 E A -1.2731
50 G A -0.9690
51 G A -1.0018
52 L A -0.9636
53 H A -1.0756
54 P A -1.3685
55 L A -1.0252
56 V A 0.0000
57 K A -2.5635
58 K A -2.8173
59 H A 0.0000
60 L A 0.0000
61 H A 0.0000
62 P A -0.3957
63 Y A -0.3755
64 F A 0.0000
65 I A 0.0000
66 T A 0.0000
67 Q A -2.3091
68 N A -2.3799
69 I A 0.0000
70 K A -1.9119
71 D A -2.5832
72 M A -1.2379
73 G A -1.0773
74 I A -1.0196
75 T A -0.6396
76 T A -0.1869
77 N A 0.2206
78 L A 2.1065
79 I A 2.7027
80 S A 0.0000
81 E A 1.0632
82 V A 2.6443
83 S A 1.9931
84 K A 0.0000
85 F A 1.3882
86 Y A 1.7385
87 Y A 0.8778
88 A A 0.0000
89 L A 0.7613
90 K A 0.5302
91 Y A 0.0000
92 H A -0.4164
93 A A 0.0000
94 K A -0.8139
95 F A 0.0000
96 M A 0.0000
97 S A -1.1116
98 L A -0.1454
99 G A -0.1470
100 E A 0.0000
101 L A 0.0000
102 G A 0.0000
103 C A 0.2108
104 Y A 0.0000
105 A A 0.0000
106 S A 0.0000
107 H A 0.0000
108 Y A 0.0000
109 S A -0.5640
110 L A 0.0000
111 W A 0.0000
112 E A -2.3652
113 K A -1.9243
114 C A 0.0000
115 I A -2.2637
116 E A -2.4613
117 L A -1.3869
118 N A -2.1939
119 E A -1.6836
120 A A -1.1183
121 I A 0.0000
122 C A 0.0000
123 I A 0.0000
124 L A 0.0000
125 E A -0.5417
126 D A -0.9411
127 D A -1.8470
128 I A 0.0000
129 T A -1.0970
130 L A -1.0266
131 K A -2.1179
132 E A -3.3210
133 D A -3.4263
134 F A 0.0000
135 K A -2.7635
136 E A -3.1480
137 G A 0.0000
138 L A 0.0000
139 D A -2.4589
140 F A 0.0000
141 L A 0.0000
142 E A -2.6835
143 K A -2.8912
144 H A 0.0000
145 I A 0.0000
146 Q A -2.8157
147 E A -2.5396
148 L A -1.2868
149 G A 0.0000
150 Y A 0.0000
151 I A 0.0000
152 R A 0.0000
153 L A 0.0000
154 M A 0.0000
155 H A 0.3562
156 L A 0.5593
157 L A 0.5438
158 Y A 0.6574
159 D A -1.2786
160 A A -0.7069
161 S A -0.8720
162 V A 0.0000
163 K A -2.4112
164 S A 0.0000
165 E A -2.1136
166 P A -1.5182
167 L A -1.1720
168 S A -1.3731
169 H A -2.0597
170 K A -2.5478
171 N A -2.5646
172 H A -3.0561
173 E A -2.9252
174 I A 0.0000
175 Q A -3.0229
176 E A -3.2769
177 R A -2.2265
178 V A 0.0000
179 G A 0.0000
180 I A -1.3199
181 I A 0.0000
182 K A -1.9666
183 A A -0.5855
184 Y A -0.2720
185 S A -1.2784
186 E A -1.9399
187 G A -0.8927
188 V A 0.0000
189 G A 0.0000
190 T A 0.0000
191 Q A -0.6261
192 G A 0.0000
193 Y A 0.0000
194 V A 0.0000
195 I A 0.0000
196 T A 0.0000
197 P A -2.2171
198 K A -2.4518
199 I A 0.0000
200 A A 0.0000
201 K A -2.4557
202 V A -1.3393
203 F A 0.0000
204 L A -1.7274
205 K A -2.3896
206 C A -1.3733
207 S A 0.0000
208 R A -2.6878
209 K A -1.7982
210 W A 0.0000
211 V A 0.0000
212 V A 0.0000
213 P A -0.4818
214 V A 0.0000
215 D A -0.6255
216 T A -0.8106
217 I A 0.0000
218 M A 0.0000
219 D A 0.0000
220 A A 0.0000
221 T A -0.6244
222 F A 0.0072
223 I A 0.2925
224 H A -0.4567
225 G A -0.7081
226 V A 0.0000
227 K A -1.7795
228 N A 0.0000
229 L A 0.0000
230 V A 0.0000
231 L A 0.0000
232 Q A -1.0075
233 P A -0.8051
234 F A 0.1196
235 V A 0.0000
236 I A 0.0000
237 A A -0.8269
238 D A -2.0322
239 D A -2.2585
240 E A -2.6173
241 Q A -1.6360
242 I A 0.7602
243 S A -0.0333
244 T A 0.3916
245 I A -0.0922
246 A A -1.0999
247 R A -3.0594
248 K A -3.6417
249 E A -3.3480
250 E A -2.1138
251 P A -0.9343
252 Y A -0.5618
253 S A -0.5614
254 P A -0.7963
255 K A -1.4045
256 I A 0.0000
257 A A -0.5503
258 L A -0.2915
259 M A 0.0879
260 R A -0.6033
261 E A -1.4051
262 L A -0.2273
263 H A 0.0000
264 F A 0.7141
265 K A -0.3786
266 Y A 0.3536
267 L A 0.0000
268 K A 0.0103
269 Y A 1.1555
270 W A 1.2933
271 Q A -0.2448
272 F A 0.6007
273 V A 1.4226
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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
SR83A -2.3638 -0.0216 View CSV PDB
LE78A -0.6904 -0.0382 View CSV PDB
IE79A -0.4555 -0.0413 View CSV PDB
VK82A -0.3732 -0.0433 View CSV PDB
VR82A -0.26 -0.0466 View CSV PDB
ID79A -0.1754 -0.0468 View CSV PDB
SE83A -1.2572 -0.0174 View CSV PDB
YR86A 0.0011 -0.0404 View CSV PDB
LR78A 0.1866 -0.0408 View CSV PDB
VE273A 0.4951 -0.0527 View CSV PDB
YE86A 0.4296 -0.035 View CSV PDB
VR273A 0.897 -0.0575 View CSV PDB
 
Laboratory of Theory of Biopolymers 2018