Project name: P01857

Status: done

Started: 2026-03-18 04:31:55
Settings
Chain sequence(s) A: ASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKSCDKTHTCPPCPAPELLGGPSVFLFPPKPKDTLMISRTPEVTCVVVDVSHEDPEVKFNWYVDGVEVHNAKTKPREEQYNSTYRVVSVLTVLHQDWLNGKEYKCKVSNKALPAPIEKTISKAKGQPREPQVYTLPPSRDELTKNQVSLTCLVKGFYPSDIAVEWESNGQPENNYKTTPPVLDSDGSFFLYSKLTVDKSRWQQGNVFSCSVMHEALHNHYTQKSLSLSPGK
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:02)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:06:47)
[INFO]       Auto_mut: Residue number 56 from chain A and a score of 2.395 (valine) selected for   
                       automated muatation                                                         (00:06:52)
[INFO]       Auto_mut: Residue number 57 from chain A and a score of 1.900 (leucine) selected for  
                       automated muatation                                                         (00:06:52)
[INFO]       Auto_mut: Residue number 280 from chain A and a score of 1.835 (valine) selected for  
                       automated muatation                                                         (00:06:52)
[INFO]       Auto_mut: Residue number 281 from chain A and a score of 1.607 (leucine) selected for 
                       automated muatation                                                         (00:06:52)
[INFO]       Auto_mut: Residue number 136 from chain A and a score of 1.516 (isoleucine) selected  
                       for automated muatation                                                     (00:06:52)
[INFO]       Auto_mut: Residue number 126 from chain A and a score of 1.139 (phenylalanine)        
                       selected for automated muatation                                            (00:06:52)
[INFO]       Auto_mut: Mutating residue number 56 from chain A (valine) into glutamic acid         (00:06:52)
[INFO]       Auto_mut: Mutating residue number 57 from chain A (leucine) into glutamic acid        (00:06:52)
[INFO]       Auto_mut: Mutating residue number 56 from chain A (valine) into aspartic acid         (00:06:52)
[INFO]       Auto_mut: Mutating residue number 56 from chain A (valine) into arginine              (00:10:32)
[INFO]       Auto_mut: Mutating residue number 57 from chain A (leucine) into lysine               (00:10:37)
[INFO]       Auto_mut: Mutating residue number 56 from chain A (valine) into lysine                (00:11:31)
[INFO]       Auto_mut: Mutating residue number 57 from chain A (leucine) into aspartic acid        (00:14:25)
[INFO]       Auto_mut: Mutating residue number 280 from chain A (valine) into glutamic acid        (00:14:34)
[INFO]       Auto_mut: Mutating residue number 280 from chain A (valine) into aspartic acid        (00:15:51)
[INFO]       Auto_mut: Mutating residue number 57 from chain A (leucine) into arginine             (00:18:18)
[INFO]       Auto_mut: Mutating residue number 280 from chain A (valine) into lysine               (00:19:11)
[INFO]       Auto_mut: Mutating residue number 280 from chain A (valine) into arginine             (00:20:07)
[INFO]       Auto_mut: Mutating residue number 281 from chain A (leucine) into glutamic acid       (00:22:24)
[INFO]       Auto_mut: Mutating residue number 281 from chain A (leucine) into aspartic acid       (00:23:19)
[INFO]       Auto_mut: Mutating residue number 136 from chain A (isoleucine) into glutamic acid    (00:24:58)
[INFO]       Auto_mut: Mutating residue number 281 from chain A (leucine) into lysine              (00:26:22)
[INFO]       Auto_mut: Mutating residue number 281 from chain A (leucine) into arginine            (00:27:53)
[INFO]       Auto_mut: Mutating residue number 136 from chain A (isoleucine) into lysine           (00:28:53)
[INFO]       Auto_mut: Mutating residue number 136 from chain A (isoleucine) into aspartic acid    (00:30:26)
[INFO]       Auto_mut: Mutating residue number 126 from chain A (phenylalanine) into glutamic acid 
                       Mutating residue number 126 from chain A (phenylalanine) into glutamic acid (00:31:42)
[INFO]       Auto_mut: Mutating residue number 126 from chain A (phenylalanine) into aspartic acid 
                       Mutating residue number 126 from chain A (phenylalanine) into aspartic acid (00:33:50)
[INFO]       Auto_mut: Mutating residue number 136 from chain A (isoleucine) into arginine         (00:34:15)
[INFO]       Auto_mut: Mutating residue number 126 from chain A (phenylalanine) into lysine        (00:35:46)
[INFO]       Auto_mut: Mutating residue number 126 from chain A (phenylalanine) into arginine      (00:37:41)
[INFO]       Auto_mut: Effect of mutation residue number 56 from chain A (valine) into glutamic    
                       acid: Energy difference: 0.0056 kcal/mol, Difference in average score from  
                       the base case: -0.0334                                                      (00:42:53)
[INFO]       Auto_mut: Effect of mutation residue number 56 from chain A (valine) into lysine:     
                       Energy difference: -0.2607 kcal/mol, Difference in average score from the   
                       base case: -0.0321                                                          (00:42:53)
[INFO]       Auto_mut: Effect of mutation residue number 56 from chain A (valine) into aspartic    
                       acid: Energy difference: -0.0425 kcal/mol, Difference in average score from 
                       the base case: -0.0403                                                      (00:42:53)
[INFO]       Auto_mut: Effect of mutation residue number 56 from chain A (valine) into arginine:   
                       Energy difference: -0.1750 kcal/mol, Difference in average score from the   
                       base case: -0.0394                                                          (00:42:53)
[INFO]       Auto_mut: Effect of mutation residue number 57 from chain A (leucine) into glutamic   
                       acid: Energy difference: 0.8386 kcal/mol, Difference in average score from  
                       the base case: -0.0352                                                      (00:42:53)
[INFO]       Auto_mut: Effect of mutation residue number 57 from chain A (leucine) into lysine:    
                       Energy difference: 0.4578 kcal/mol, Difference in average score from the    
                       base case: -0.0392                                                          (00:42:53)
[INFO]       Auto_mut: Effect of mutation residue number 57 from chain A (leucine) into aspartic   
                       acid: Energy difference: 1.4775 kcal/mol, Difference in average score from  
                       the base case: -0.0388                                                      (00:42:53)
[INFO]       Auto_mut: Effect of mutation residue number 57 from chain A (leucine) into arginine:  
                       Energy difference: 0.0396 kcal/mol, Difference in average score from the    
                       base case: -0.0399                                                          (00:42:53)
[INFO]       Auto_mut: Effect of mutation residue number 280 from chain A (valine) into glutamic   
                       acid: Energy difference: -0.0821 kcal/mol, Difference in average score from 
                       the base case: -0.0310                                                      (00:42:53)
[INFO]       Auto_mut: Effect of mutation residue number 280 from chain A (valine) into lysine:    
                       Energy difference: -0.5946 kcal/mol, Difference in average score from the   
                       base case: -0.0318                                                          (00:42:53)
[INFO]       Auto_mut: Effect of mutation residue number 280 from chain A (valine) into aspartic   
                       acid: Energy difference: 0.2765 kcal/mol, Difference in average score from  
                       the base case: -0.0306                                                      (00:42:53)
[INFO]       Auto_mut: Effect of mutation residue number 280 from chain A (valine) into arginine:  
                       Energy difference: -0.3195 kcal/mol, Difference in average score from the   
                       base case: -0.0291                                                          (00:42:53)
[INFO]       Auto_mut: Effect of mutation residue number 281 from chain A (leucine) into glutamic  
                       acid: Energy difference: 0.3432 kcal/mol, Difference in average score from  
                       the base case: -0.0415                                                      (00:42:53)
[INFO]       Auto_mut: Effect of mutation residue number 281 from chain A (leucine) into lysine:   
                       Energy difference: 0.0792 kcal/mol, Difference in average score from the    
                       base case: -0.0366                                                          (00:42:53)
[INFO]       Auto_mut: Effect of mutation residue number 281 from chain A (leucine) into aspartic  
                       acid: Energy difference: 1.0572 kcal/mol, Difference in average score from  
                       the base case: -0.0426                                                      (00:42:53)
[INFO]       Auto_mut: Effect of mutation residue number 281 from chain A (leucine) into arginine: 
                       Energy difference: -0.0483 kcal/mol, Difference in average score from the   
                       base case: -0.0401                                                          (00:42:53)
[INFO]       Auto_mut: Effect of mutation residue number 136 from chain A (isoleucine) into        
                       glutamic acid: Energy difference: -0.1492 kcal/mol, Difference in average   
                       score from the base case: -0.0300                                           (00:42:53)
[INFO]       Auto_mut: Effect of mutation residue number 136 from chain A (isoleucine) into        
                       lysine: Energy difference: -0.2638 kcal/mol, Difference in average score    
                       from the base case: -0.0214                                                 (00:42:53)
[INFO]       Auto_mut: Effect of mutation residue number 136 from chain A (isoleucine) into        
                       aspartic acid: Energy difference: 0.0190 kcal/mol, Difference in average    
                       score from the base case: -0.0303                                           (00:42:53)
[INFO]       Auto_mut: Effect of mutation residue number 136 from chain A (isoleucine) into        
                       arginine: Energy difference: -0.3494 kcal/mol, Difference in average score  
                       from the base case: -0.0277                                                 (00:42:53)
[INFO]       Auto_mut: Effect of mutation residue number 126 from chain A (phenylalanine) into     
                       glutamic acid: Energy difference: 1.2759 kcal/mol, Difference in average    
                       score from the base case: -0.0168                                           (00:42:53)
[INFO]       Auto_mut: Effect of mutation residue number 126 from chain A (phenylalanine) into     
                       lysine: Energy difference: 0.6297 kcal/mol, Difference in average score     
                       from the base case: -0.0163                                                 (00:42:53)
[INFO]       Auto_mut: Effect of mutation residue number 126 from chain A (phenylalanine) into     
                       aspartic acid: Energy difference: 1.9246 kcal/mol, Difference in average    
                       score from the base case: -0.0213                                           (00:42:53)
[INFO]       Auto_mut: Effect of mutation residue number 126 from chain A (phenylalanine) into     
                       arginine: Energy difference: 0.1685 kcal/mol, Difference in average score   
                       from the base case: -0.0075                                                 (00:42:53)
[INFO]       Main:     Simulation completed successfully.                                          (00:43:09)
Show buried residues
Minimal score value
-3.6314
Maximal score value
2.3953
Average score
-0.8164
Total score value
-269.4099
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 A A -0.2009
2 S A -0.4949
3 T A -0.9930
4 K A -1.5392
5 G A -1.6820
6 P A 0.0000
7 S A -0.3904
8 V A 0.0000
9 F A 0.9071
10 P A 0.1000
11 L A 0.2724
12 A A -0.8450
13 P A -0.9800
14 S A -1.1237
15 S A -1.4279
16 K A -2.0289
17 S A -1.3940
18 T A -1.0542
19 S A -0.9045
20 G A -0.9059
21 G A -0.9524
22 T A -0.6609
23 A A 0.0000
24 A A 0.1147
25 L A 0.0000
26 G A 0.0000
27 C A 0.0000
28 L A 0.7931
29 V A 0.0000
30 K A -0.2592
31 D A -0.6885
32 Y A 0.0000
33 F A -0.5474
34 P A -0.8963
35 E A -1.3392
36 P A -1.2662
37 V A -1.0284
38 T A -0.8611
39 V A -0.5187
40 S A -0.4894
41 W A 0.0000
42 N A -0.7374
43 S A -0.6235
44 G A -0.4241
45 A A -0.1912
46 L A 0.0646
47 T A -0.2607
48 S A -0.3205
49 G A -0.4264
50 V A -0.0203
51 H A -0.5566
52 T A 0.1422
53 F A 0.9235
54 P A 0.6821
55 A A 1.0334
56 V A 2.3953
57 L A 1.8996
58 Q A 0.5234
59 S A -0.0011
60 S A -0.2795
61 G A 0.1838
62 L A 0.1139
63 Y A 0.5920
64 S A 0.0000
65 L A 0.0000
66 S A 0.6341
67 S A 0.0000
68 V A 0.3678
69 V A 0.0000
70 T A -0.2443
71 V A 0.0000
72 P A -0.5969
73 S A -0.6520
74 S A -0.6462
75 S A -0.6741
76 L A -0.8770
77 G A -1.0674
78 T A -0.8096
79 Q A -1.3741
80 T A -1.1764
81 Y A 0.0000
82 I A -1.2879
83 C A 0.0000
84 N A -1.6026
85 V A 0.0000
86 N A -2.3325
87 H A 0.0000
88 K A -2.9254
89 P A -1.8391
90 S A -1.9385
91 N A -2.6957
92 T A -2.2381
93 K A -2.8846
94 V A -1.7990
95 D A -2.5691
96 K A -2.1434
97 K A -2.3220
98 V A 0.0000
99 E A -2.8697
100 P A -1.9719
101 K A -2.6443
102 S A -2.0235
103 C A -1.4101
104 D A -2.9670
105 K A -2.9245
106 T A -1.8351
107 H A -1.7736
108 T A -0.8285
109 C A 0.3107
110 P A -0.0165
111 P A 0.0881
112 C A 0.4556
113 P A -0.3633
114 A A -0.8840
115 P A -0.8316
116 E A -1.3205
117 L A 0.0307
118 L A 0.9725
119 G A 0.0617
120 G A -0.3545
121 P A 0.0000
122 S A 0.0313
123 V A 0.0000
124 F A 1.0058
125 L A 0.7599
126 F A 1.1387
127 P A -0.1207
128 P A 0.0000
129 K A -2.1274
130 P A -1.3459
131 K A -1.1848
132 D A -1.2085
133 T A 0.0000
134 L A 0.0000
135 M A 0.3050
136 I A 1.5155
137 S A 0.0494
138 R A -1.2870
139 T A -0.6743
140 P A 0.0000
141 E A -0.7474
142 V A 0.0000
143 T A 0.2763
144 C A 0.0000
145 V A 0.0000
146 V A 0.0000
147 V A -0.5145
148 D A -0.9096
149 V A 0.0000
150 S A -2.0374
151 H A -2.5356
152 E A -2.9570
153 D A -2.6020
154 P A -2.4624
155 E A -3.0929
156 V A -1.9922
157 K A -2.2207
158 F A -1.1821
159 N A -1.2017
160 W A 0.0000
161 Y A -0.8253
162 V A -1.0271
163 D A -2.2198
164 G A -0.9942
165 V A 0.3935
166 E A -1.0077
167 V A -0.7154
168 H A -1.9504
169 N A -2.1857
170 A A -1.8314
171 K A -2.4169
172 T A -2.0174
173 K A -2.5150
174 P A -2.4136
175 R A -3.4673
176 E A -3.6314
177 E A -3.1690
178 Q A -1.4565
179 Y A 0.5240
180 N A -0.1963
181 S A -0.6026
182 T A 0.0000
183 Y A 0.0000
184 R A -2.2969
185 V A 0.0000
186 V A 0.0000
187 S A 0.0000
188 V A 0.0000
189 L A 0.0000
190 T A -0.5366
191 V A 0.0000
192 L A 0.5825
193 H A -0.2821
194 Q A -1.4537
195 D A -1.5841
196 W A 0.0000
197 L A -1.1443
198 N A -2.2327
199 G A -2.1402
200 K A -2.3394
201 E A -2.4723
202 Y A 0.0000
203 K A -1.7810
204 C A 0.0000
205 K A -1.5758
206 V A 0.0000
207 S A -1.4462
208 N A 0.0000
209 K A -2.5724
210 A A -1.2620
211 L A -0.6445
212 P A -0.5355
213 A A -0.4273
214 P A -0.8646
215 I A -0.6270
216 E A -2.1367
217 K A -1.3849
218 T A -1.0097
219 I A -0.3440
220 S A -1.2732
221 K A -1.3277
222 A A -1.1319
223 K A -2.3166
224 G A -1.9736
225 Q A -2.1381
226 P A -1.7721
227 R A -2.1732
228 E A -2.7663
229 P A 0.0000
230 Q A -1.3459
231 V A 0.0000
232 Y A 0.6277
233 T A 0.4731
234 L A 0.5827
235 P A -0.2043
236 P A -0.9525
237 S A -1.7429
238 R A -2.8835
239 D A -3.1278
240 E A -2.6583
241 L A -2.2737
242 T A -2.1275
243 K A -3.0698
244 N A -2.8675
245 Q A -2.5232
246 V A 0.0000
247 S A -0.6472
248 L A 0.0000
249 T A -0.0622
250 C A 0.0000
251 L A 0.5402
252 V A 0.0000
253 K A -0.4484
254 G A -1.2155
255 F A 0.0000
256 Y A -0.9832
257 P A 0.0000
258 S A 0.1021
259 D A -0.9495
260 I A 0.0000
261 A A -0.6031
262 V A 0.0000
263 E A -1.2430
264 W A 0.0000
265 E A -1.6069
266 S A 0.0000
267 N A -1.8452
268 G A -1.7256
269 Q A -2.2196
270 P A -1.8802
271 E A 0.0000
272 N A -2.3342
273 N A -2.1857
274 Y A -1.9633
275 K A -2.3496
276 T A -1.0156
277 T A -0.2857
278 P A 0.1457
279 P A 0.8007
280 V A 1.8350
281 L A 1.6067
282 D A -0.0356
283 S A -0.8554
284 D A -1.8704
285 G A -0.6493
286 S A 0.0000
287 F A 0.6210
288 F A 0.9029
289 L A 0.0000
290 Y A 0.4296
291 S A 0.0000
292 K A -1.4394
293 L A 0.0000
294 T A -1.3900
295 V A 0.0000
296 D A -2.4712
297 K A -2.6481
298 S A -2.1477
299 R A -1.9458
300 W A 0.0000
301 Q A -2.2766
302 Q A -2.1187
303 G A -1.2518
304 N A -0.8868
305 V A 0.1269
306 F A 0.0000
307 S A 0.0000
308 C A 0.0000
309 S A 0.0000
310 V A 0.0000
311 M A 0.0000
312 H A 0.0000
313 E A -0.9857
314 A A -1.4756
315 L A -1.4464
316 H A -1.7380
317 N A -1.6605
318 H A -1.1604
319 Y A -0.3011
320 T A -0.6423
321 Q A -0.8130
322 K A -1.0101
323 S A -0.4115
324 L A 0.0000
325 S A -0.1159
326 L A -0.3096
327 S A -0.6683
328 P A -0.9230
329 G A -1.3975
330 K A -2.0204
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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
VK280A -0.5946 -0.0318 View CSV PDB
VR56A -0.175 -0.0394 View CSV PDB
VK56A -0.2607 -0.0321 View CSV PDB
VR280A -0.3195 -0.0291 View CSV PDB
IR136A -0.3494 -0.0277 View CSV PDB
LR281A -0.0483 -0.0401 View CSV PDB
IE136A -0.1492 -0.03 View CSV PDB
LR57A 0.0396 -0.0399 View CSV PDB
LK281A 0.0792 -0.0366 View CSV PDB
LK57A 0.4578 -0.0392 View CSV PDB
FR126A 0.1685 -0.0075 View CSV PDB
FK126A 0.6297 -0.0163 View CSV PDB
 
Laboratory of Theory of Biopolymers 2018