Project name: flgh

Status: done

Started: 2026-01-15 09:04:56
Settings
Chain sequence(s) A: MGKIYSFVLVAIALMMGREGWALESESCLREQVRLRAQVHQLETRVKQQQTMIAQLLHEKEVQFLDKGSENSFIDLGGKRQYADCSEIYNDGFKQSGFYKIKPLQSLAEFSVYCDMSDGGGWTVIQRRSDGSENFNRGWNDYENGFGNFVQNNGEYWLGNKNINLLTIQGDYTLKIDLTDFEKNSSFAQYQSFKVGDKKSFYELNIGEYSGTAGDSLSGTFHPEVQWWASHQRMKFSTWDRDNDNYQGNCAEEEQSGWWFNRCHSANLNGVYYRGSYRAETDNGVVWYTWHGWWYSLKSVVMKIRPSDFIPNII
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                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:07:39)
[INFO]       Auto_mut: Residue number 10 from chain A and a score of 4.354 (valine) selected for   
                       automated muatation                                                         (00:07:41)
[INFO]       Auto_mut: Residue number 9 from chain A and a score of 4.046 (leucine) selected for   
                       automated muatation                                                         (00:07:41)
[INFO]       Auto_mut: Residue number 8 from chain A and a score of 3.876 (valine) selected for    
                       automated muatation                                                         (00:07:41)
[INFO]       Auto_mut: Residue number 7 from chain A and a score of 3.762 (phenylalanine) selected 
                       for automated muatation                                                     (00:07:41)
[INFO]       Auto_mut: Residue number 11 from chain A and a score of 3.455 (alanine) selected for  
                       automated muatation                                                         (00:07:41)
[INFO]       Auto_mut: Residue number 12 from chain A and a score of 3.308 (isoleucine) selected   
                       for automated muatation                                                     (00:07:41)
[INFO]       Auto_mut: Mutating residue number 10 from chain A (valine) into glutamic acid         (00:07:41)
[INFO]       Auto_mut: Mutating residue number 10 from chain A (valine) into aspartic acid         (00:07:41)
[INFO]       Auto_mut: Mutating residue number 9 from chain A (leucine) into glutamic acid         (00:07:41)
[INFO]       Auto_mut: Mutating residue number 10 from chain A (valine) into arginine              (00:10:50)
[INFO]       Auto_mut: Mutating residue number 10 from chain A (valine) into lysine                (00:10:54)
[INFO]       Auto_mut: Mutating residue number 9 from chain A (leucine) into lysine                (00:10:57)
[INFO]       Auto_mut: Mutating residue number 9 from chain A (leucine) into aspartic acid         (00:14:08)
[INFO]       Auto_mut: Mutating residue number 8 from chain A (valine) into glutamic acid          (00:14:17)
[INFO]       Auto_mut: Mutating residue number 8 from chain A (valine) into aspartic acid          (00:14:23)
[INFO]       Auto_mut: Mutating residue number 9 from chain A (leucine) into arginine              (00:17:17)
[INFO]       Auto_mut: Mutating residue number 8 from chain A (valine) into lysine                 (00:17:30)
[INFO]       Auto_mut: Mutating residue number 8 from chain A (valine) into arginine               (00:17:32)
[INFO]       Auto_mut: Mutating residue number 7 from chain A (phenylalanine) into glutamic acid   (00:20:35)
[INFO]       Auto_mut: Mutating residue number 7 from chain A (phenylalanine) into aspartic acid   (00:20:49)
[INFO]       Auto_mut: Mutating residue number 11 from chain A (alanine) into glutamic acid        (00:21:03)
[INFO]       Auto_mut: Mutating residue number 7 from chain A (phenylalanine) into lysine          (00:23:51)
[INFO]       Auto_mut: Mutating residue number 7 from chain A (phenylalanine) into arginine        (00:24:02)
[INFO]       Auto_mut: Mutating residue number 11 from chain A (alanine) into lysine               (00:24:13)
[INFO]       Auto_mut: Mutating residue number 11 from chain A (alanine) into aspartic acid        (00:27:23)
[INFO]       Auto_mut: Mutating residue number 12 from chain A (isoleucine) into glutamic acid     (00:27:26)
[INFO]       Auto_mut: Mutating residue number 12 from chain A (isoleucine) into aspartic acid     (00:27:38)
[INFO]       Auto_mut: Mutating residue number 11 from chain A (alanine) into arginine             (00:30:31)
[INFO]       Auto_mut: Mutating residue number 12 from chain A (isoleucine) into lysine            (00:30:44)
[INFO]       Auto_mut: Mutating residue number 12 from chain A (isoleucine) into arginine          (00:30:54)
[INFO]       Auto_mut: Effect of mutation residue number 10 from chain A (valine) into glutamic    
                       acid: Energy difference: -0.4015 kcal/mol, Difference in average score from 
                       the base case: -0.0499                                                      (00:34:22)
[INFO]       Auto_mut: Effect of mutation residue number 10 from chain A (valine) into lysine:     
                       Energy difference: -0.4509 kcal/mol, Difference in average score from the   
                       base case: -0.0482                                                          (00:34:22)
[INFO]       Auto_mut: Effect of mutation residue number 10 from chain A (valine) into aspartic    
                       acid: Energy difference: -0.1798 kcal/mol, Difference in average score from 
                       the base case: -0.0522                                                      (00:34:22)
[INFO]       Auto_mut: Effect of mutation residue number 10 from chain A (valine) into arginine:   
                       Energy difference: -0.7014 kcal/mol, Difference in average score from the   
                       base case: -0.0504                                                          (00:34:22)
[INFO]       Auto_mut: Effect of mutation residue number 9 from chain A (leucine) into glutamic    
                       acid: Energy difference: 0.7137 kcal/mol, Difference in average score from  
                       the base case: -0.0311                                                      (00:34:22)
[INFO]       Auto_mut: Effect of mutation residue number 9 from chain A (leucine) into lysine:     
                       Energy difference: 0.5519 kcal/mol, Difference in average score from the    
                       base case: -0.0452                                                          (00:34:22)
[INFO]       Auto_mut: Effect of mutation residue number 9 from chain A (leucine) into aspartic    
                       acid: Energy difference: 0.9876 kcal/mol, Difference in average score from  
                       the base case: -0.0404                                                      (00:34:22)
[INFO]       Auto_mut: Effect of mutation residue number 9 from chain A (leucine) into arginine:   
                       Energy difference: 0.0123 kcal/mol, Difference in average score from the    
                       base case: -0.0308                                                          (00:34:22)
[INFO]       Auto_mut: Effect of mutation residue number 8 from chain A (valine) into glutamic     
                       acid: Energy difference: 0.1022 kcal/mol, Difference in average score from  
                       the base case: -0.0451                                                      (00:34:22)
[INFO]       Auto_mut: Effect of mutation residue number 8 from chain A (valine) into lysine:      
                       Energy difference: -0.0287 kcal/mol, Difference in average score from the   
                       base case: -0.0427                                                          (00:34:22)
[INFO]       Auto_mut: Effect of mutation residue number 8 from chain A (valine) into aspartic     
                       acid: Energy difference: 0.6607 kcal/mol, Difference in average score from  
                       the base case: -0.0393                                                      (00:34:22)
[INFO]       Auto_mut: Effect of mutation residue number 8 from chain A (valine) into arginine:    
                       Energy difference: -0.1436 kcal/mol, Difference in average score from the   
                       base case: -0.0407                                                          (00:34:22)
[INFO]       Auto_mut: Effect of mutation residue number 7 from chain A (phenylalanine) into       
                       glutamic acid: Energy difference: 0.1576 kcal/mol, Difference in average    
                       score from the base case: -0.0521                                           (00:34:22)
[INFO]       Auto_mut: Effect of mutation residue number 7 from chain A (phenylalanine) into       
                       lysine: Energy difference: 0.2713 kcal/mol, Difference in average score     
                       from the base case: -0.0519                                                 (00:34:22)
[INFO]       Auto_mut: Effect of mutation residue number 7 from chain A (phenylalanine) into       
                       aspartic acid: Energy difference: 0.4828 kcal/mol, Difference in average    
                       score from the base case: -0.0564                                           (00:34:22)
[INFO]       Auto_mut: Effect of mutation residue number 7 from chain A (phenylalanine) into       
                       arginine: Energy difference: 0.1572 kcal/mol, Difference in average score   
                       from the base case: -0.0527                                                 (00:34:22)
[INFO]       Auto_mut: Effect of mutation residue number 11 from chain A (alanine) into glutamic   
                       acid: Energy difference: -0.1878 kcal/mol, Difference in average score from 
                       the base case: -0.0350                                                      (00:34:22)
[INFO]       Auto_mut: Effect of mutation residue number 11 from chain A (alanine) into lysine:    
                       Energy difference: -0.6239 kcal/mol, Difference in average score from the   
                       base case: -0.0395                                                          (00:34:22)
[INFO]       Auto_mut: Effect of mutation residue number 11 from chain A (alanine) into aspartic   
                       acid: Energy difference: 0.1307 kcal/mol, Difference in average score from  
                       the base case: -0.0303                                                      (00:34:22)
[INFO]       Auto_mut: Effect of mutation residue number 11 from chain A (alanine) into arginine:  
                       Energy difference: -0.3540 kcal/mol, Difference in average score from the   
                       base case: -0.0364                                                          (00:34:22)
[INFO]       Auto_mut: Effect of mutation residue number 12 from chain A (isoleucine) into         
                       glutamic acid: Energy difference: 0.8795 kcal/mol, Difference in average    
                       score from the base case: -0.0384                                           (00:34:22)
[INFO]       Auto_mut: Effect of mutation residue number 12 from chain A (isoleucine) into lysine: 
                       Energy difference: 0.3255 kcal/mol, Difference in average score from the    
                       base case: -0.0373                                                          (00:34:22)
[INFO]       Auto_mut: Effect of mutation residue number 12 from chain A (isoleucine) into         
                       aspartic acid: Energy difference: 1.2173 kcal/mol, Difference in average    
                       score from the base case: -0.0474                                           (00:34:22)
[INFO]       Auto_mut: Effect of mutation residue number 12 from chain A (isoleucine) into         
                       arginine: Energy difference: 0.5841 kcal/mol, Difference in average score   
                       from the base case: -0.0430                                                 (00:34:22)
[INFO]       Main:     Simulation completed successfully.                                          (00:34:31)
Show buried residues
Minimal score value
-3.5981
Maximal score value
4.3535
Average score
-0.7111
Total score value
-223.2941
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 0.9244
2 G A 0.1900
3 K A -0.1149
4 I A 2.1427
5 Y A 2.8461
6 S A 2.4002
7 F A 3.7619
8 V A 3.8755
9 L A 4.0463
10 V A 4.3535
11 A A 3.4549
12 I A 3.3075
13 A A 2.6401
14 L A 2.5693
15 M A 1.8208
16 M A 1.3736
17 G A 0.2690
18 R A -0.9680
19 E A -1.4762
20 G A -0.6151
21 W A -0.3568
22 A A -0.8471
23 L A -0.1114
24 E A -1.3664
25 S A -0.8430
26 E A -1.6030
27 S A -1.3986
28 C A -0.7519
29 L A -0.2819
30 R A -2.3862
31 E A -2.6018
32 Q A -1.7489
33 V A -0.6913
34 R A -2.2682
35 L A -1.4578
36 R A -2.0014
37 A A -1.6848
38 Q A -1.4467
39 V A -0.8978
40 H A -1.9197
41 Q A -2.1196
42 L A -1.3618
43 E A -2.5812
44 T A -2.7048
45 R A -3.0201
46 V A -1.6586
47 K A -3.1196
48 Q A -2.9387
49 Q A -2.4803
50 Q A -2.0726
51 T A -1.1909
52 M A -0.2241
53 I A 0.0793
54 A A -0.3841
55 Q A -1.1213
56 L A -0.2499
57 L A -0.0311
58 H A -1.6928
59 E A -2.4843
60 K A -2.7038
61 E A -2.2624
62 V A -0.8220
63 Q A -2.3130
64 F A -1.3398
65 L A -1.1949
66 D A -2.6692
67 K A -2.8478
68 G A -2.1284
69 S A -2.1464
70 E A -2.8519
71 N A -2.0948
72 S A -0.9589
73 F A 0.2732
74 I A -0.2413
75 D A -1.4929
76 L A -1.4920
77 G A -1.7212
78 G A -2.5595
79 K A -3.1131
80 R A -3.5981
81 Q A -2.9310
82 Y A 0.0000
83 A A -0.9062
84 D A 0.0000
85 C A 0.0000
86 S A 0.0000
87 E A -1.9267
88 I A 0.0000
89 Y A -1.5542
90 N A -1.0522
91 D A -2.3265
92 G A -1.0149
93 F A -0.9582
94 K A -1.8817
95 Q A -1.6294
96 S A -1.0506
97 G A 0.0000
98 F A 0.0000
99 Y A 0.0000
100 K A -1.7097
101 I A 0.0000
102 K A -1.1212
103 P A 0.0000
104 L A 1.0272
105 Q A -0.0587
106 S A 0.0000
107 L A 1.1946
108 A A -0.0105
109 E A -1.5323
110 F A -0.7324
111 S A -0.4489
112 V A 0.0000
113 Y A 0.0000
114 C A 0.0000
115 D A -0.9992
116 M A 0.0000
117 S A -1.6635
118 D A -2.1511
119 G A -1.2895
120 G A 0.0000
121 G A 0.0000
122 W A 0.0000
123 T A 0.0000
124 V A 0.0000
125 I A 0.0000
126 Q A 0.0000
127 R A 0.0000
128 R A 0.0000
129 S A -1.3925
130 D A -2.4784
131 G A -1.6391
132 S A -1.3296
133 E A -1.4823
134 N A -1.7683
135 F A 0.0000
136 N A -1.5706
137 R A -1.6902
138 G A 0.0000
139 W A 0.0000
140 N A -2.3596
141 D A -2.0677
142 Y A 0.0000
143 E A 0.0000
144 N A -1.9865
145 G A -1.2691
146 F A 0.0000
147 G A -0.5522
148 N A -0.8765
149 F A -0.0953
150 V A -0.3528
151 Q A -2.1274
152 N A -2.3444
153 N A -2.4355
154 G A 0.0000
155 E A 0.0000
156 Y A 0.0000
157 W A 0.0000
158 L A 0.0000
159 G A 0.0000
160 N A 0.0000
161 K A -1.6810
162 N A -0.7771
163 I A 0.0000
164 N A -1.0717
165 L A -0.3319
166 L A 0.0000
167 T A 0.0000
168 I A -0.2955
169 Q A -0.4417
170 G A -1.5947
171 D A -2.6418
172 Y A 0.0000
173 T A -1.4920
174 L A 0.0000
175 K A 0.0000
176 I A 0.0000
177 D A -0.2930
178 L A 0.0000
179 T A -1.3371
180 D A 0.0000
181 F A -1.9455
182 E A -2.9527
183 K A -3.2186
184 N A -2.7516
185 S A -1.5160
186 S A 0.0000
187 F A 0.1425
188 A A 0.0000
189 Q A -0.7637
190 Y A 0.0000
191 Q A -1.9225
192 S A -1.7588
193 F A 0.0000
194 K A -1.7911
195 V A 0.0000
196 G A -1.6193
197 D A -2.0873
198 K A -2.6048
199 K A -2.4295
200 S A -1.5369
201 F A -0.7353
202 Y A 0.0000
203 E A -1.8341
204 L A 0.0000
205 N A -1.5595
206 I A 0.0000
207 G A -1.5182
208 E A -2.0582
209 Y A -0.9823
210 S A -0.7231
211 G A -0.2694
212 T A -0.1228
213 A A 0.0000
214 G A 0.0734
215 D A 0.0000
216 S A 0.0000
217 L A 0.0000
218 S A -0.6868
219 G A 0.0000
220 T A -0.3175
221 F A -0.0036
222 H A -1.0683
223 P A -1.3191
224 E A -1.9551
225 V A -0.8855
226 Q A -0.9816
227 W A 0.1231
228 W A -0.2349
229 A A 0.0000
230 S A -0.4630
231 H A 0.0000
232 Q A -1.4054
233 R A -2.3954
234 M A -1.4582
235 K A -1.1377
236 F A 0.0000
237 S A 0.0000
238 T A 0.0000
239 W A -1.6709
240 D A -2.4712
241 R A -2.5576
242 D A -2.6114
243 N A -1.3518
244 D A -1.5636
245 N A -1.3250
246 Y A -1.1327
247 Q A -1.4132
248 G A -1.5311
249 N A -2.1178
250 C A 0.0000
251 A A 0.0000
252 E A -2.9322
253 E A -2.3695
254 E A 0.0000
255 Q A -1.7569
256 S A 0.0000
257 G A 0.0000
258 W A 0.0000
259 W A 0.0000
260 F A 0.0000
261 N A 0.0000
262 R A -1.1935
263 C A -0.7324
264 H A 0.0000
265 S A 0.0000
266 A A 0.0000
267 N A 0.0000
268 L A 0.0000
269 N A 0.0000
270 G A 0.0000
271 V A -0.1208
272 Y A -0.6014
273 Y A -0.8894
274 R A -1.9321
275 G A 0.0000
276 S A -0.6214
277 Y A -0.9365
278 R A -2.0707
279 A A -1.6701
280 E A -2.4433
281 T A -1.5689
282 D A -0.8614
283 N A 0.0000
284 G A 0.0000
285 V A 0.0000
286 V A 0.0000
287 W A 0.0000
288 Y A 0.5636
289 T A 0.2961
290 W A 0.2655
291 H A 0.1010
292 G A 0.3176
293 W A 0.5695
294 W A 0.3369
295 Y A -0.1254
296 S A 0.0000
297 L A 0.0000
298 K A -1.8966
299 S A -0.8805
300 V A 0.0000
301 V A 0.1510
302 M A 0.0000
303 K A 0.0000
304 I A 0.0000
305 R A -0.9707
306 P A -1.3221
307 S A -1.4725
308 D A -1.6478
309 F A -0.1642
310 I A 1.5150
311 P A 0.5929
312 N A 0.5118
313 I A 2.6645
314 I A 2.4215
Download PDB file
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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
VR10A -0.7014 -0.0504 View CSV PDB
VK10A -0.4509 -0.0482 View CSV PDB
AK11A -0.6239 -0.0395 View CSV PDB
AR11A -0.354 -0.0364 View CSV PDB
VR8A -0.1436 -0.0407 View CSV PDB
VK8A -0.0287 -0.0427 View CSV PDB
LR9A 0.0123 -0.0308 View CSV PDB
FR7A 0.1572 -0.0527 View CSV PDB
FE7A 0.1576 -0.0521 View CSV PDB
IK12A 0.3255 -0.0373 View CSV PDB
LK9A 0.5519 -0.0452 View CSV PDB
IR12A 0.5841 -0.043 View CSV PDB
 
Laboratory of Theory of Biopolymers 2018