Project name: 42-423

Status: done

Started: 2025-02-07 18:09:32
Settings
Chain sequence(s) A: MGSSHHHHHHSSGENLYFQGAMAIAMLVPNKTQVVPKSGGEGKVKDIFASPALVRAGGVMIAFVEGRTKNKLFPEVIDLSSSDIVAGYIKAPETWQSLVAEVTKEYWQAHTVLESANNSNHRVGVARLPTGITRGNKVFLLVGSYEERREIDDYIWKAEAWNIKVIEGEATQSTEVQPTQPINWSEPKPLFQTDSPNNKGDLKEFLGGGGSGIVMGNGTLVFPLTAKDESNKVFSLITYSTDDGQKWEIPGGVSSVACRSPRVTEWEEGTLLMVTYCEDGRKVFESRDMGKTWTEAFGTLPGVWLKSGPELPEVSLRVDALITATIEGRKVMLYTQKVRHFLEVDEPNALHLWVTDNNRTFHLGPFSVDCAENKTFANTLLYSDDALHLLQAKGDHESTAVSLAR
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                                          (00:06:05)
[INFO]       Auto_mut: Residue number 341 from chain A and a score of 1.529 (phenylalanine)        
                       selected for automated muatation                                            (00:06:07)
[INFO]       Auto_mut: Residue number 297 from chain A and a score of 1.446 (phenylalanine)        
                       selected for automated muatation                                            (00:06:07)
[INFO]       Auto_mut: Residue number 17 from chain A and a score of 1.379 (tyrosine) selected for 
                       automated muatation                                                         (00:06:07)
[INFO]       Auto_mut: Residue number 368 from chain A and a score of 1.318 (valine) selected for  
                       automated muatation                                                         (00:06:07)
[INFO]       Auto_mut: Residue number 18 from chain A and a score of 1.243 (phenylalanine)         
                       selected for automated muatation                                            (00:06:07)
[INFO]       Auto_mut: Residue number 342 from chain A and a score of 1.150 (leucine) selected for 
                       automated muatation                                                         (00:06:07)
[INFO]       Auto_mut: Mutating residue number 341 from chain A (phenylalanine) into glutamic acid 
                       Mutating residue number 341 from chain A (phenylalanine) into glutamic acid (00:06:07)
[INFO]       Auto_mut: Mutating residue number 341 from chain A (phenylalanine) into aspartic acid 
                       Mutating residue number 341 from chain A (phenylalanine) into aspartic acid (00:06:07)
[INFO]       Auto_mut: Mutating residue number 297 from chain A (phenylalanine) into glutamic acid 
                       Mutating residue number 297 from chain A (phenylalanine) into glutamic acid (00:06:07)
[INFO]       Auto_mut: Mutating residue number 341 from chain A (phenylalanine) into arginine      (00:08:53)
[INFO]       Auto_mut: Mutating residue number 297 from chain A (phenylalanine) into lysine        (00:08:57)
[INFO]       Auto_mut: Mutating residue number 341 from chain A (phenylalanine) into lysine        (00:09:01)
[INFO]       Auto_mut: Mutating residue number 297 from chain A (phenylalanine) into aspartic acid 
                       Mutating residue number 297 from chain A (phenylalanine) into aspartic acid (00:11:53)
[INFO]       Auto_mut: Mutating residue number 17 from chain A (tyrosine) into glutamic acid       (00:11:55)
[INFO]       Auto_mut: Mutating residue number 17 from chain A (tyrosine) into aspartic acid       (00:12:07)
[INFO]       Auto_mut: Mutating residue number 297 from chain A (phenylalanine) into arginine      (00:14:41)
[INFO]       Auto_mut: Mutating residue number 17 from chain A (tyrosine) into lysine              (00:14:43)
[INFO]       Auto_mut: Mutating residue number 17 from chain A (tyrosine) into arginine            (00:15:02)
[INFO]       Auto_mut: Mutating residue number 368 from chain A (valine) into glutamic acid        (00:17:35)
[INFO]       Auto_mut: Mutating residue number 368 from chain A (valine) into aspartic acid        (00:17:38)
[INFO]       Auto_mut: Mutating residue number 18 from chain A (phenylalanine) into glutamic acid  
                       Mutating residue number 18 from chain A (phenylalanine) into glutamic acid  (00:17:55)
[INFO]       Auto_mut: Mutating residue number 368 from chain A (valine) into lysine               (00:20:24)
[INFO]       Auto_mut: Mutating residue number 368 from chain A (valine) into arginine             (00:20:26)
[INFO]       Auto_mut: Mutating residue number 18 from chain A (phenylalanine) into lysine         (00:20:48)
[INFO]       Auto_mut: Mutating residue number 18 from chain A (phenylalanine) into aspartic acid  
                       Mutating residue number 18 from chain A (phenylalanine) into aspartic acid  (00:23:20)
[INFO]       Auto_mut: Mutating residue number 342 from chain A (leucine) into glutamic acid       (00:23:23)
[INFO]       Auto_mut: Mutating residue number 342 from chain A (leucine) into aspartic acid       (00:23:32)
[INFO]       Auto_mut: Mutating residue number 18 from chain A (phenylalanine) into arginine       (00:26:07)
[INFO]       Auto_mut: Mutating residue number 342 from chain A (leucine) into lysine              (00:26:12)
[INFO]       Auto_mut: Mutating residue number 342 from chain A (leucine) into arginine            (00:26:28)
[INFO]       Auto_mut: Effect of mutation residue number 341 from chain A (phenylalanine) into     
                       glutamic acid: Energy difference: -0.0805 kcal/mol, Difference in average   
                       score from the base case: -0.0235                                           (00:29:25)
[INFO]       Auto_mut: Effect of mutation residue number 341 from chain A (phenylalanine) into     
                       lysine: Energy difference: 0.2353 kcal/mol, Difference in average score     
                       from the base case: -0.0227                                                 (00:29:25)
[INFO]       Auto_mut: Effect of mutation residue number 341 from chain A (phenylalanine) into     
                       aspartic acid: Energy difference: 0.7350 kcal/mol, Difference in average    
                       score from the base case: -0.0237                                           (00:29:25)
[INFO]       Auto_mut: Effect of mutation residue number 341 from chain A (phenylalanine) into     
                       arginine: Energy difference: 0.2874 kcal/mol, Difference in average score   
                       from the base case: -0.0245                                                 (00:29:25)
[INFO]       Auto_mut: Effect of mutation residue number 297 from chain A (phenylalanine) into     
                       glutamic acid: Energy difference: 0.2955 kcal/mol, Difference in average    
                       score from the base case: -0.0289                                           (00:29:25)
[INFO]       Auto_mut: Effect of mutation residue number 297 from chain A (phenylalanine) into     
                       lysine: Energy difference: 0.1877 kcal/mol, Difference in average score     
                       from the base case: -0.0276                                                 (00:29:25)
[INFO]       Auto_mut: Effect of mutation residue number 297 from chain A (phenylalanine) into     
                       aspartic acid: Energy difference: 0.3308 kcal/mol, Difference in average    
                       score from the base case: -0.0290                                           (00:29:25)
[INFO]       Auto_mut: Effect of mutation residue number 297 from chain A (phenylalanine) into     
                       arginine: Energy difference: -0.9775 kcal/mol, Difference in average score  
                       from the base case: -0.0295                                                 (00:29:25)
[INFO]       Auto_mut: Effect of mutation residue number 17 from chain A (tyrosine) into glutamic  
                       acid: Energy difference: 0.0001 kcal/mol, Difference in average score from  
                       the base case: -0.0191                                                      (00:29:25)
[INFO]       Auto_mut: Effect of mutation residue number 17 from chain A (tyrosine) into lysine:   
                       Energy difference: -0.0446 kcal/mol, Difference in average score from the   
                       base case: -0.0171                                                          (00:29:25)
[INFO]       Auto_mut: Effect of mutation residue number 17 from chain A (tyrosine) into aspartic  
                       acid: Energy difference: -0.9397 kcal/mol, Difference in average score from 
                       the base case: -0.0144                                                      (00:29:25)
[INFO]       Auto_mut: Effect of mutation residue number 17 from chain A (tyrosine) into arginine: 
                       Energy difference: -0.2530 kcal/mol, Difference in average score from the   
                       base case: -0.0179                                                          (00:29:25)
[INFO]       Auto_mut: Effect of mutation residue number 368 from chain A (valine) into glutamic   
                       acid: Energy difference: 0.9626 kcal/mol, Difference in average score from  
                       the base case: -0.0254                                                      (00:29:25)
[INFO]       Auto_mut: Effect of mutation residue number 368 from chain A (valine) into lysine:    
                       Energy difference: 0.0159 kcal/mol, Difference in average score from the    
                       base case: -0.0231                                                          (00:29:25)
[INFO]       Auto_mut: Effect of mutation residue number 368 from chain A (valine) into aspartic   
                       acid: Energy difference: 1.3952 kcal/mol, Difference in average score from  
                       the base case: -0.0251                                                      (00:29:25)
[INFO]       Auto_mut: Effect of mutation residue number 368 from chain A (valine) into arginine:  
                       Energy difference: 0.0229 kcal/mol, Difference in average score from the    
                       base case: -0.0222                                                          (00:29:25)
[INFO]       Auto_mut: Effect of mutation residue number 18 from chain A (phenylalanine) into      
                       glutamic acid: Energy difference: 1.6692 kcal/mol, Difference in average    
                       score from the base case: -0.0157                                           (00:29:25)
[INFO]       Auto_mut: Effect of mutation residue number 18 from chain A (phenylalanine) into      
                       lysine: Energy difference: 0.5983 kcal/mol, Difference in average score     
                       from the base case: -0.0035                                                 (00:29:25)
[INFO]       Auto_mut: Effect of mutation residue number 18 from chain A (phenylalanine) into      
                       aspartic acid: Energy difference: 2.0652 kcal/mol, Difference in average    
                       score from the base case: -0.0132                                           (00:29:25)
[INFO]       Auto_mut: Effect of mutation residue number 18 from chain A (phenylalanine) into      
                       arginine: Energy difference: 0.4747 kcal/mol, Difference in average score   
                       from the base case: -0.0061                                                 (00:29:25)
[INFO]       Auto_mut: Effect of mutation residue number 342 from chain A (leucine) into glutamic  
                       acid: Energy difference: 0.1983 kcal/mol, Difference in average score from  
                       the base case: -0.0185                                                      (00:29:25)
[INFO]       Auto_mut: Effect of mutation residue number 342 from chain A (leucine) into lysine:   
                       Energy difference: -0.3550 kcal/mol, Difference in average score from the   
                       base case: -0.0159                                                          (00:29:25)
[INFO]       Auto_mut: Effect of mutation residue number 342 from chain A (leucine) into aspartic  
                       acid: Energy difference: 0.1802 kcal/mol, Difference in average score from  
                       the base case: -0.0194                                                      (00:29:25)
[INFO]       Auto_mut: Effect of mutation residue number 342 from chain A (leucine) into arginine: 
                       Energy difference: -0.5527 kcal/mol, Difference in average score from the   
                       base case: -0.0155                                                          (00:29:25)
[INFO]       Main:     Simulation completed successfully.                                          (00:29:34)
Show buried residues
Minimal score value
-3.8891
Maximal score value
1.5293
Average score
-0.8125
Total score value
-329.0756
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 0.7440
2 G A -0.2131
3 S A -0.6322
4 S A -1.1628
5 H A -2.0441
6 H A -2.3743
7 H A -2.5682
8 H A -2.5562
9 H A -2.3951
10 H A -2.0498
11 S A -1.6683
12 S A -1.8043
13 G A -1.6531
14 E A -2.1235
15 N A -1.1900
16 L A 0.7382
17 Y A 1.3794
18 F A 1.2429
19 Q A -0.2560
20 G A -0.5495
21 A A -0.3389
22 M A 0.0239
23 A A 0.1328
24 I A 0.2871
25 A A 0.3432
26 M A 0.0000
27 L A 0.0000
28 V A -0.2228
29 P A -1.0999
30 N A -2.0909
31 K A -2.3403
32 T A 0.0000
33 Q A -1.8271
34 V A 0.0000
35 V A -1.5416
36 P A -1.8488
37 K A -1.7261
38 S A -1.3957
39 G A -1.5183
40 G A -2.0110
41 E A -2.7198
42 G A -2.2807
43 K A -2.4859
44 V A -1.0791
45 K A 0.0000
46 D A -1.3101
47 I A -0.8555
48 F A 0.0000
49 A A -0.0134
50 S A 0.0186
51 P A 0.0000
52 A A 0.0000
53 L A 0.0000
54 V A 0.0000
55 R A -1.1108
56 A A 0.0000
57 G A -1.6197
58 G A -1.2395
59 V A 0.0000
60 M A 0.0000
61 I A 0.0000
62 A A 0.0000
63 F A 0.0000
64 V A 0.0000
65 E A 0.0000
66 G A 0.0000
67 R A -0.6139
68 T A -0.9439
69 K A -1.4183
70 N A -1.6191
71 K A -1.9567
72 L A -0.7965
73 F A 0.0000
74 P A -1.1673
75 E A -1.4626
76 V A 0.1094
77 I A 0.3643
78 D A -1.4641
79 L A 0.0000
80 S A 0.0000
81 S A 0.0000
82 S A 0.0000
83 D A -0.7901
84 I A 0.0000
85 V A 0.0000
86 A A 0.0000
87 G A 0.0000
88 Y A 0.0000
89 I A 0.0000
90 K A -1.9030
91 A A -1.4003
92 P A -1.5489
93 E A -2.4582
94 T A -1.2669
95 W A -1.1058
96 Q A -1.4145
97 S A -1.2519
98 L A 0.0000
99 V A -0.2516
100 A A -0.5761
101 E A -0.9949
102 V A 0.0000
103 T A -0.7544
104 K A -1.4049
105 E A -1.6627
106 Y A -0.0778
107 W A -0.5342
108 Q A -0.9156
109 A A 0.0000
110 H A -0.9050
111 T A 0.0000
112 V A 0.0000
113 L A 0.0000
114 E A -1.5826
115 S A -1.2055
116 A A -1.3067
117 N A -2.4565
118 N A -2.6246
119 S A -2.3118
120 N A -2.4025
121 H A -1.8339
122 R A -2.6584
123 V A 0.0000
124 G A 0.0000
125 V A 0.0000
126 A A 0.0000
127 R A -0.4416
128 L A -0.0314
129 P A 0.0000
130 T A 0.0000
131 G A 0.0000
132 I A 0.0000
133 T A -1.1381
134 R A -1.9880
135 G A -1.7658
136 N A -2.0931
137 K A -2.5305
138 V A 0.0000
139 F A 0.0000
140 L A 0.0000
141 L A 0.0000
142 V A 0.0000
143 G A 0.0000
144 S A -0.6532
145 Y A 0.0000
146 E A 0.0000
147 E A -1.6033
148 R A -1.6946
149 R A -0.9510
150 E A -0.5317
151 I A 0.7813
152 D A -1.3149
153 D A -1.2224
154 Y A 0.8298
155 I A 0.5813
156 W A -0.2457
157 K A -1.3086
158 A A -0.9981
159 E A -1.0098
160 A A -0.6402
161 W A -0.9607
162 N A -1.5677
163 I A 0.0000
164 K A -0.9461
165 V A 0.0000
166 I A 0.0000
167 E A -1.4406
168 G A 0.0000
169 E A -2.8298
170 A A 0.0000
171 T A -1.8038
172 Q A -1.8141
173 S A -1.2863
174 T A -1.0283
175 E A -1.6416
176 V A 0.2798
177 Q A -1.1180
178 P A -1.2667
179 T A -0.6634
180 Q A -1.0676
181 P A 0.0000
182 I A 0.0000
183 N A -1.9844
184 W A -1.6925
185 S A -1.6385
186 E A -2.0761
187 P A -1.3211
188 K A -1.3402
189 P A -1.1072
190 L A 0.0000
191 F A -1.3684
192 Q A -2.0829
193 T A -1.5816
194 D A -2.4402
195 S A -2.2860
196 P A -2.1858
197 N A -3.0981
198 N A -2.7968
199 K A -2.8424
200 G A -2.8890
201 D A -3.8891
202 L A -2.9554
203 K A -3.1944
204 E A -2.1872
205 F A 0.0000
206 L A 0.0000
207 G A 0.0000
208 G A 0.0000
209 G A 0.0000
210 G A 0.0000
211 S A 0.1720
212 G A 0.0000
213 I A 0.4073
214 V A 0.2654
215 M A 0.0000
216 G A -1.5812
217 N A -1.7699
218 G A -1.1696
219 T A 0.0000
220 L A 0.0000
221 V A 0.0000
222 F A 0.0000
223 P A 0.0000
224 L A 0.0000
225 T A -0.2123
226 A A 0.0000
227 K A -2.4590
228 D A -3.3030
229 E A -3.6911
230 S A -2.4384
231 N A -3.0718
232 K A -2.1066
233 V A 0.0000
234 F A 0.0239
235 S A 0.0000
236 L A 0.0000
237 I A 0.0000
238 T A 0.0000
239 Y A -0.6153
240 S A 0.0000
241 T A -1.5795
242 D A -1.9764
243 D A -2.4776
244 G A 0.0000
245 Q A -2.6023
246 K A -3.0284
247 W A -2.0043
248 E A -1.9003
249 I A -0.9959
250 P A 0.0000
251 G A -1.6150
252 G A -0.8225
253 V A 0.5041
254 S A 0.0000
255 S A 0.1364
256 V A 0.6613
257 A A -0.7181
258 C A 0.0000
259 R A -0.9059
260 S A -0.4382
261 P A 0.0000
262 R A 0.0000
263 V A 0.0000
264 T A 0.0000
265 E A -0.9402
266 W A -1.4655
267 E A -2.8554
268 E A -3.2072
269 G A -2.4220
270 T A 0.0000
271 L A 0.0000
272 L A 0.0000
273 M A 0.0000
274 V A 0.0000
275 T A 0.0000
276 Y A 0.0000
277 C A 0.0000
278 E A -3.1479
279 D A -3.2331
280 G A 0.0000
281 R A 0.0000
282 K A -0.7340
283 V A 0.0000
284 F A 0.0000
285 E A -1.0622
286 S A 0.0000
287 R A -3.0053
288 D A -2.1297
289 M A -1.2517
290 G A 0.0000
291 K A -2.1730
292 T A -1.3783
293 W A -0.9170
294 T A -0.4216
295 E A -0.2947
296 A A 0.2914
297 F A 1.4465
298 G A 0.1594
299 T A -0.1998
300 L A 0.0000
301 P A -0.4374
302 G A -0.1960
303 V A 0.0000
304 W A 0.0442
305 L A -0.8362
306 K A -2.3194
307 S A -2.4047
308 G A -1.7875
309 P A -1.5935
310 E A -2.2031
311 L A -1.5207
312 P A -1.2699
313 E A -1.9225
314 V A 0.0181
315 S A 0.0000
316 L A 0.0000
317 R A -0.4251
318 V A 0.0000
319 D A 0.0000
320 A A 0.0000
321 L A 0.0000
322 I A 0.3237
323 T A -0.0212
324 A A -0.7999
325 T A -1.6839
326 I A -1.8299
327 E A -2.7828
328 G A -2.3719
329 R A -3.0249
330 K A -2.4050
331 V A 0.0000
332 M A 0.0000
333 L A 0.0000
334 Y A 0.0000
335 T A 0.0000
336 Q A 0.0000
337 K A 0.0000
338 V A 0.1623
339 R A -0.5188
340 H A -0.4697
341 F A 1.5293
342 L A 1.1504
343 E A -0.9928
344 V A 0.2351
345 D A -2.0011
346 E A -1.9419
347 P A -1.1148
348 N A -0.4657
349 A A 0.2318
350 L A 0.0000
351 H A 0.0000
352 L A 0.0000
353 W A 0.3373
354 V A 0.0000
355 T A 0.0000
356 D A -1.7612
357 N A -1.9437
358 N A -2.5690
359 R A -2.3228
360 T A -0.7152
361 F A 0.9232
362 H A 0.1791
363 L A 0.7886
364 G A 0.6798
365 P A 0.7414
366 F A 0.8552
367 S A 0.8021
368 V A 1.3184
369 D A 0.0000
370 C A -0.5825
371 A A -1.1799
372 E A -2.8291
373 N A -2.1070
374 K A -1.4604
375 T A 0.0000
376 F A -0.0634
377 A A 0.1362
378 N A 0.0000
379 T A 0.0000
380 L A 0.0000
381 L A 0.0234
382 Y A -0.3953
383 S A -1.2351
384 D A -2.8227
385 D A -2.6959
386 A A -1.5647
387 L A -0.7839
388 H A 0.0000
389 L A 0.0000
390 L A 0.0000
391 Q A 0.0000
392 A A 0.0000
393 K A -1.1904
394 G A 0.0000
395 D A -2.7101
396 H A -2.6185
397 E A -2.8266
398 S A -2.0311
399 T A 0.0000
400 A A -0.2033
401 V A 0.0000
402 S A 0.1905
403 L A 0.0000
404 A A -0.4555
405 R A -1.4285
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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
YE17A 0.0001 -0.0191 View CSV PDB
FR297A -0.9775 -0.0295 View CSV PDB
YD17A -0.9397 -0.0144 View CSV PDB
LR342A -0.5527 -0.0155 View CSV PDB
FE341A -0.0805 -0.0235 View CSV PDB
LK342A -0.355 -0.0159 View CSV PDB
VK368A 0.0159 -0.0231 View CSV PDB
VR368A 0.0229 -0.0222 View CSV PDB
FK297A 0.1877 -0.0276 View CSV PDB
FK341A 0.2353 -0.0227 View CSV PDB
FR18A 0.4747 -0.0061 View CSV PDB
FE18A 1.6692 -0.0157 View CSV PDB
 
Laboratory of Theory of Biopolymers 2018