Project name: f21331f2ae2cc7c

Status: done

Started: 2025-02-24 07:43:01
Settings
Chain sequence(s) A: MLALFFSLAPLLSQALPLGYTAAPAESFYFWPENISSLQAGEIFRKRELLTLPDIFDFGPNLEKVVQVAYKTRLTDGNDSFSIASIFIPKNPSPELKLYSYQTFEDAVQLDCAPSYALEVGNKSSNYLPVTSNLSAISRELEKGRHCIIPDHEGYISGFFAGRQEGYAGLDGIRAARNYLNGTNETPIGIFGYSGGAQATAWIVDLHDEYAPDLNFVGTVSGGTLVDAWGTFQYIDYPKVYLKGSILIMYTGLFSGYPAQFEVIWPYIEPVIQENMLLLRLAPNDCNQSPILQGYNNSIMAGIHVDLPEFPASKYIFQHESLLANYSVVPVSTPKFPRYMYHGGSDELAKLSLVEQYVDQQWNTGANLTFVVYPGLLHDETAYRGFDAAMDWLDAQLDSGYLPPVNSTHT
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                                          (00:05:26)
[INFO]       Auto_mut: Residue number 5 from chain A and a score of 3.988 (phenylalanine) selected 
                       for automated muatation                                                     (00:05:29)
[INFO]       Auto_mut: Residue number 6 from chain A and a score of 3.645 (phenylalanine) selected 
                       for automated muatation                                                     (00:05:29)
[INFO]       Auto_mut: Residue number 4 from chain A and a score of 3.550 (leucine) selected for   
                       automated muatation                                                         (00:05:29)
[INFO]       Auto_mut: Residue number 2 from chain A and a score of 2.742 (leucine) selected for   
                       automated muatation                                                         (00:05:29)
[INFO]       Auto_mut: Residue number 3 from chain A and a score of 2.534 (alanine) selected for   
                       automated muatation                                                         (00:05:29)
[INFO]       Auto_mut: Residue number 8 from chain A and a score of 2.421 (leucine) selected for   
                       automated muatation                                                         (00:05:29)
[INFO]       Auto_mut: Mutating residue number 5 from chain A (phenylalanine) into glutamic acid   (00:05:29)
[INFO]       Auto_mut: Mutating residue number 5 from chain A (phenylalanine) into aspartic acid   (00:05:29)
[INFO]       Auto_mut: Mutating residue number 6 from chain A (phenylalanine) into glutamic acid   (00:05:29)
[INFO]       Auto_mut: Mutating residue number 5 from chain A (phenylalanine) into arginine        (00:07:57)
[INFO]       Auto_mut: Mutating residue number 6 from chain A (phenylalanine) into lysine          (00:07:59)
[INFO]       Auto_mut: Mutating residue number 5 from chain A (phenylalanine) into lysine          (00:07:59)
[INFO]       Auto_mut: Mutating residue number 6 from chain A (phenylalanine) into aspartic acid   (00:10:44)
[INFO]       Auto_mut: Mutating residue number 4 from chain A (leucine) into glutamic acid         (00:10:48)
[INFO]       Auto_mut: Mutating residue number 4 from chain A (leucine) into aspartic acid         (00:10:57)
[INFO]       Auto_mut: Mutating residue number 6 from chain A (phenylalanine) into arginine        (00:13:19)
[INFO]       Auto_mut: Mutating residue number 4 from chain A (leucine) into lysine                (00:13:30)
[INFO]       Auto_mut: Mutating residue number 4 from chain A (leucine) into arginine              (00:13:35)
[INFO]       Auto_mut: Mutating residue number 2 from chain A (leucine) into glutamic acid         (00:16:02)
[INFO]       Auto_mut: Mutating residue number 2 from chain A (leucine) into aspartic acid         (00:16:11)
[INFO]       Auto_mut: Mutating residue number 3 from chain A (alanine) into glutamic acid         (00:16:15)
[INFO]       Auto_mut: Mutating residue number 2 from chain A (leucine) into lysine                (00:18:28)
[INFO]       Auto_mut: Mutating residue number 2 from chain A (leucine) into arginine              (00:18:40)
[INFO]       Auto_mut: Mutating residue number 3 from chain A (alanine) into lysine                (00:18:43)
[INFO]       Auto_mut: Mutating residue number 3 from chain A (alanine) into aspartic acid         (00:21:08)
[INFO]       Auto_mut: Mutating residue number 8 from chain A (leucine) into glutamic acid         (00:21:18)
[INFO]       Auto_mut: Mutating residue number 8 from chain A (leucine) into aspartic acid         (00:21:19)
[INFO]       Auto_mut: Mutating residue number 3 from chain A (alanine) into arginine              (00:23:48)
[INFO]       Auto_mut: Mutating residue number 8 from chain A (leucine) into arginine              (00:23:58)
[INFO]       Auto_mut: Mutating residue number 8 from chain A (leucine) into lysine                (00:23:59)
[INFO]       Auto_mut: Effect of mutation residue number 5 from chain A (phenylalanine) into       
                       glutamic acid: Energy difference: -0.1527 kcal/mol, Difference in average   
                       score from the base case: -0.0200                                           (00:26:52)
[INFO]       Auto_mut: Effect of mutation residue number 5 from chain A (phenylalanine) into       
                       lysine: Energy difference: -0.0833 kcal/mol, Difference in average score    
                       from the base case: -0.0192                                                 (00:26:52)
[INFO]       Auto_mut: Effect of mutation residue number 5 from chain A (phenylalanine) into       
                       aspartic acid: Energy difference: -0.1465 kcal/mol, Difference in average   
                       score from the base case: -0.0198                                           (00:26:52)
[INFO]       Auto_mut: Effect of mutation residue number 5 from chain A (phenylalanine) into       
                       arginine: Energy difference: -0.4197 kcal/mol, Difference in average score  
                       from the base case: -0.0202                                                 (00:26:52)
[INFO]       Auto_mut: Effect of mutation residue number 6 from chain A (phenylalanine) into       
                       glutamic acid: Energy difference: -0.0534 kcal/mol, Difference in average   
                       score from the base case: -0.0193                                           (00:26:52)
[INFO]       Auto_mut: Effect of mutation residue number 6 from chain A (phenylalanine) into       
                       lysine: Energy difference: 0.1173 kcal/mol, Difference in average score     
                       from the base case: -0.0190                                                 (00:26:52)
[INFO]       Auto_mut: Effect of mutation residue number 6 from chain A (phenylalanine) into       
                       aspartic acid: Energy difference: 0.1541 kcal/mol, Difference in average    
                       score from the base case: -0.0191                                           (00:26:52)
[INFO]       Auto_mut: Effect of mutation residue number 6 from chain A (phenylalanine) into       
                       arginine: Energy difference: -0.3463 kcal/mol, Difference in average score  
                       from the base case: -0.0195                                                 (00:26:52)
[INFO]       Auto_mut: Effect of mutation residue number 4 from chain A (leucine) into glutamic    
                       acid: Energy difference: -0.5072 kcal/mol, Difference in average score from 
                       the base case: -0.0173                                                      (00:26:52)
[INFO]       Auto_mut: Effect of mutation residue number 4 from chain A (leucine) into lysine:     
                       Energy difference: 0.0379 kcal/mol, Difference in average score from the    
                       base case: -0.0170                                                          (00:26:52)
[INFO]       Auto_mut: Effect of mutation residue number 4 from chain A (leucine) into aspartic    
                       acid: Energy difference: -0.0666 kcal/mol, Difference in average score from 
                       the base case: -0.0170                                                      (00:26:52)
[INFO]       Auto_mut: Effect of mutation residue number 4 from chain A (leucine) into arginine:   
                       Energy difference: -0.2307 kcal/mol, Difference in average score from the   
                       base case: -0.0174                                                          (00:26:52)
[INFO]       Auto_mut: Effect of mutation residue number 2 from chain A (leucine) into glutamic    
                       acid: Energy difference: -0.2174 kcal/mol, Difference in average score from 
                       the base case: -0.0142                                                      (00:26:52)
[INFO]       Auto_mut: Effect of mutation residue number 2 from chain A (leucine) into lysine:     
                       Energy difference: 0.0628 kcal/mol, Difference in average score from the    
                       base case: -0.0135                                                          (00:26:53)
[INFO]       Auto_mut: Effect of mutation residue number 2 from chain A (leucine) into aspartic    
                       acid: Energy difference: 0.2198 kcal/mol, Difference in average score from  
                       the base case: -0.0139                                                      (00:26:53)
[INFO]       Auto_mut: Effect of mutation residue number 2 from chain A (leucine) into arginine:   
                       Energy difference: -0.0013 kcal/mol, Difference in average score from the   
                       base case: -0.0135                                                          (00:26:53)
[INFO]       Auto_mut: Effect of mutation residue number 3 from chain A (alanine) into glutamic    
                       acid: Energy difference: -0.8328 kcal/mol, Difference in average score from 
                       the base case: -0.0057                                                      (00:26:53)
[INFO]       Auto_mut: Effect of mutation residue number 3 from chain A (alanine) into lysine:     
                       Energy difference: -0.4161 kcal/mol, Difference in average score from the   
                       base case: -0.0102                                                          (00:26:53)
[INFO]       Auto_mut: Effect of mutation residue number 3 from chain A (alanine) into aspartic    
                       acid: Energy difference: -0.8556 kcal/mol, Difference in average score from 
                       the base case: -0.0061                                                      (00:26:53)
[INFO]       Auto_mut: Effect of mutation residue number 3 from chain A (alanine) into arginine:   
                       Energy difference: -0.3500 kcal/mol, Difference in average score from the   
                       base case: -0.0065                                                          (00:26:53)
[INFO]       Auto_mut: Effect of mutation residue number 8 from chain A (leucine) into glutamic    
                       acid: Energy difference: 0.3261 kcal/mol, Difference in average score from  
                       the base case: -0.0170                                                      (00:26:53)
[INFO]       Auto_mut: Effect of mutation residue number 8 from chain A (leucine) into lysine:     
                       Energy difference: 0.1171 kcal/mol, Difference in average score from the    
                       base case: -0.0165                                                          (00:26:53)
[INFO]       Auto_mut: Effect of mutation residue number 8 from chain A (leucine) into aspartic    
                       acid: Energy difference: 0.1212 kcal/mol, Difference in average score from  
                       the base case: -0.0166                                                      (00:26:53)
[INFO]       Auto_mut: Effect of mutation residue number 8 from chain A (leucine) into arginine:   
                       Energy difference: 0.1185 kcal/mol, Difference in average score from the    
                       base case: -0.0170                                                          (00:26:53)
[INFO]       Main:     Simulation completed successfully.                                          (00:27:02)
Show buried residues
Minimal score value
-3.2067
Maximal score value
3.9883
Average score
-0.2951
Total score value
-120.9754
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 1.9819
2 L A 2.7423
3 A A 2.5344
4 L A 3.5504
5 F A 3.9883
6 F A 3.6454
7 S A 2.2258
8 L A 2.4211
9 A A 1.4260
10 P A 1.3541
11 L A 2.1429
12 L A 1.8514
13 S A 0.4485
14 Q A -0.3605
15 A A 0.1374
16 L A 0.8438
17 P A 0.4689
18 L A 0.7338
19 G A 0.7573
20 Y A 1.5795
21 T A 1.0300
22 A A 0.4031
23 A A 0.2378
24 P A -0.6658
25 A A -0.7065
26 E A -1.6744
27 S A -0.6111
28 F A 0.0000
29 Y A 0.0000
30 F A 1.0478
31 W A 0.3179
32 P A 0.0000
33 E A -2.1664
34 N A -2.0478
35 I A -1.3557
36 S A -1.4342
37 S A -1.2277
38 L A -1.0089
39 Q A -1.4956
40 A A -0.9510
41 G A 0.0000
42 E A -1.3641
43 I A -0.9808
44 F A -0.9108
45 R A -2.3341
46 K A -2.8658
47 R A -2.1570
48 E A -1.9410
49 L A 0.0791
50 L A 1.1621
51 T A 0.6752
52 L A 0.4526
53 P A -0.1115
54 D A -1.2251
55 I A 0.3322
56 F A 0.0000
57 D A -1.8476
58 F A 0.0000
59 G A -1.4087
60 P A -1.4581
61 N A -2.3522
62 L A -2.1533
63 E A -2.8608
64 K A -1.6214
65 V A 0.0000
66 V A 0.0000
67 Q A 0.0000
68 V A 0.0000
69 A A 0.0000
70 Y A 0.0000
71 K A 0.0000
72 T A 0.0000
73 R A -1.3687
74 L A -1.2094
75 T A -1.2761
76 D A -2.3934
77 G A -1.9404
78 N A -2.3728
79 D A -1.8766
80 S A 0.0000
81 F A 0.0000
82 S A 0.0000
83 I A 0.0000
84 A A 0.0000
85 S A 0.0000
86 I A 0.0000
87 F A 0.0000
88 I A -1.0277
89 P A 0.0000
90 K A -3.2067
91 N A -2.8583
92 P A -2.1892
93 S A -1.7250
94 P A -1.3395
95 E A -1.9357
96 L A -1.1590
97 K A -1.1214
98 L A 0.0000
99 Y A 0.0000
100 S A 0.0000
101 Y A 0.0000
102 Q A 0.0000
103 T A 0.0000
104 F A 0.4572
105 E A 0.0000
106 D A -0.1317
107 A A 0.0000
108 V A 0.0000
109 Q A 0.0000
110 L A 0.0000
111 D A 0.0000
112 C A 0.0000
113 A A 0.0000
114 P A 0.0000
115 S A 0.0000
116 Y A 0.0089
117 A A 0.0000
118 L A 0.0000
119 E A 0.5602
120 V A 1.2201
121 G A -0.1111
122 N A -0.7245
123 K A -1.8301
124 S A 0.0000
125 S A -0.6017
126 N A 0.0000
127 Y A 1.0127
128 L A 1.8054
129 P A 0.0000
130 V A 0.0000
131 T A 0.6019
132 S A 0.5660
133 N A 0.0000
134 L A -0.3745
135 S A -0.4954
136 A A 0.0000
137 I A 0.0000
138 S A -1.2352
139 R A -1.4052
140 E A 0.0000
141 L A 0.0000
142 E A -3.0152
143 K A -2.4744
144 G A 0.0000
145 R A 0.0000
146 H A 0.0000
147 C A 0.0000
148 I A 0.0000
149 I A 0.0000
150 P A 0.0000
151 D A 0.0000
152 H A 0.0000
153 E A 0.0000
154 G A 0.0000
155 Y A 0.6279
156 I A 0.0000
157 S A 0.0000
158 G A 0.0000
159 F A 0.0000
160 F A 0.0000
161 A A 0.0000
162 G A 0.0000
163 R A -0.4338
164 Q A 0.0000
165 E A 0.0000
166 G A 0.0000
167 Y A 0.0448
168 A A 0.0000
169 G A 0.0000
170 L A 0.0000
171 D A 0.0000
172 G A 0.0000
173 I A 0.0000
174 R A -0.8080
175 A A 0.0000
176 A A 0.0000
177 R A 0.0000
178 N A -1.7951
179 Y A -0.8033
180 L A -0.6207
181 N A -1.5334
182 G A -1.6997
183 T A -1.7127
184 N A -2.3303
185 E A -1.7456
186 T A 0.0000
187 P A -0.8647
188 I A 0.0000
189 G A 0.0000
190 I A 0.0000
191 F A 0.0000
192 G A 0.0000
193 Y A 0.0000
194 S A 0.0000
195 G A 0.0000
196 G A 0.0000
197 A A 0.0000
198 Q A 0.0000
199 A A 0.0000
200 T A 0.0000
201 A A 0.0000
202 W A 0.0000
203 I A 0.0000
204 V A 0.0000
205 D A 0.0000
206 L A 0.0000
207 H A 0.0000
208 D A -2.8252
209 E A -2.6148
210 Y A -1.2997
211 A A 0.0000
212 P A -1.7120
213 D A -1.5578
214 L A 0.0000
215 N A 0.0000
216 F A 0.0000
217 V A 0.0000
218 G A 0.0000
219 T A 0.0000
220 V A 0.0000
221 S A 0.0000
222 G A 0.0000
223 G A 0.0000
224 T A 0.0000
225 L A 0.0000
226 V A 0.0000
227 D A 0.0000
228 A A 0.0000
229 W A -0.0494
230 G A -0.1601
231 T A 0.0000
232 F A 0.0000
233 Q A -0.2283
234 Y A 0.0609
235 I A 0.0000
236 D A -0.2426
237 Y A 0.2561
238 P A -0.8297
239 K A -1.4886
240 V A 0.0153
241 Y A 0.9378
242 L A 0.8546
243 K A 0.0000
244 G A 0.0000
245 S A 0.0000
246 I A 0.0000
247 L A 0.0000
248 I A 0.0000
249 M A 0.0000
250 Y A 0.0000
251 T A 0.0000
252 G A 0.0000
253 L A 0.0000
254 F A 0.0000
255 S A 0.0000
256 G A 0.0000
257 Y A 0.0000
258 P A -0.5651
259 A A -0.6133
260 Q A -0.2715
261 F A 0.0000
262 E A -1.1792
263 V A 0.4718
264 I A 0.0000
265 W A -0.1762
266 P A -0.1334
267 Y A 0.2947
268 I A 0.0000
269 E A -0.5601
270 P A -0.2766
271 V A 0.6581
272 I A 0.0000
273 Q A -0.5579
274 E A -1.1891
275 N A -0.2642
276 M A 0.0000
277 L A 0.5984
278 L A 0.9051
279 L A 0.0000
280 R A 0.0000
281 L A 1.3501
282 A A 0.5410
283 P A -0.3906
284 N A -1.0112
285 D A -0.8778
286 C A 0.0000
287 N A 0.0000
288 Q A -0.6722
289 S A -0.4824
290 P A 0.0000
291 I A 0.5681
292 L A 1.0019
293 Q A -0.6099
294 G A -0.4800
295 Y A -0.7977
296 N A -2.1250
297 N A -2.0243
298 S A -0.8734
299 I A 0.0000
300 M A 0.0000
301 A A -0.6897
302 G A -0.3590
303 I A 0.0000
304 H A -1.1446
305 V A -1.2046
306 D A -2.4832
307 L A 0.0000
308 P A -1.4781
309 E A -2.3730
310 F A -1.1173
311 P A -0.6166
312 A A 0.0000
313 S A 0.0000
314 K A -1.0268
315 Y A 0.4581
316 I A 0.0000
317 F A 0.0000
318 Q A 0.3542
319 H A 0.3953
320 E A 0.0000
321 S A 0.0000
322 L A 0.0000
323 L A 0.0000
324 A A -0.2159
325 N A -0.9041
326 Y A 0.1154
327 S A 0.6781
328 V A 1.6949
329 V A 0.9824
330 P A 0.3001
331 V A 0.3301
332 S A -0.6461
333 T A -0.8408
334 P A 0.0000
335 K A -1.8102
336 F A 0.0000
337 P A -0.7304
338 R A 0.0000
339 Y A 0.0000
340 M A 0.0000
341 Y A 0.0000
342 H A 0.0000
343 G A 0.0000
344 G A -0.0425
345 S A -0.1961
346 D A 0.0000
347 E A -0.2691
348 L A 0.0000
349 A A 0.0000
350 K A -0.6371
351 L A -0.3856
352 S A -0.6245
353 L A -0.5657
354 V A 0.0000
355 E A -1.5524
356 Q A -1.4747
357 Y A 0.0000
358 V A 0.0000
359 D A -1.9008
360 Q A -1.4781
361 Q A 0.0000
362 W A -0.8413
363 N A -1.4931
364 T A -1.1278
365 G A -1.2709
366 A A -1.3459
367 N A -1.5993
368 L A 0.0000
369 T A 0.0393
370 F A 0.4127
371 V A 0.9799
372 V A 0.8020
373 Y A 0.1358
374 P A -0.0806
375 G A -0.3878
376 L A -0.4769
377 L A -0.2249
378 H A 0.0000
379 D A -1.9163
380 E A -1.4948
381 T A 0.0000
382 A A -0.7256
383 Y A -0.3468
384 R A -1.6873
385 G A 0.0000
386 F A -0.7741
387 D A -2.1627
388 A A -1.5610
389 A A 0.0000
390 M A 0.0000
391 D A -2.1934
392 W A -0.9613
393 L A 0.0000
394 D A -1.4527
395 A A -1.1812
396 Q A -0.9925
397 L A 0.0000
398 D A -2.1023
399 S A -0.9192
400 G A -0.5008
401 Y A 0.3814
402 L A 1.5516
403 P A 0.6344
404 P A 0.4359
405 V A 1.1753
406 N A -0.7614
407 S A -0.6238
408 T A -0.7700
409 H A -1.2966
410 T A -0.5996
Download PDB file
View in 3Dmol
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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
FR5A -0.4197 -0.0202 View CSV PDB
LE4A -0.5072 -0.0173 View CSV PDB
FR6A -0.3463 -0.0195 View CSV PDB
FE5A -0.1527 -0.02 View CSV PDB
LR4A -0.2307 -0.0174 View CSV PDB
FE6A -0.0534 -0.0193 View CSV PDB
LE2A -0.2174 -0.0142 View CSV PDB
AK3A -0.4161 -0.0102 View CSV PDB
AD3A -0.8556 -0.0061 View CSV PDB
LR2A -0.0013 -0.0135 View CSV PDB
LR8A 0.1185 -0.017 View CSV PDB
LK8A 0.1171 -0.0165 View CSV PDB
 
Laboratory of Theory of Biopolymers 2018