Project name: 75edabf4c178d87

Status: done

Started: 2025-02-15 03:44:15
Settings
Chain sequence(s) A: MKIEEGKLVIWINGDKGYNGLAEVGKKFEKDTGIKVTVEHPDKLEEKFPQVAATGDGPDIIFWAHDRFGGYAQSGLLAEITPDKAFQDKLYPFTWDAVRYNGKLIAYPIAVEALSLIYNKDLLPNPPKTWEEIPALDKELKAKGKSALMFNLQEPYFTWPLIAADGGYAFKYENGKYDIKDVGVDNAGAKAGLTFLVDLIKNKHMNADTDYSIAEAAFNKGETAMTINGPWAWSNIDTSKVNYGVTVLPTFKGQPSKPFVGVLSAGINAASPNKELAKEFLENYLLTDEGLEAVNKDKPLGAVALKSYEEELVKDPRIAATMENAQKGEIMPNIPQMSAFWYAVRTAVINAASGRQTVDEALLDQFLWRKRDLYQTLYVDAEEEEIIQYVVGTLQPKFKRFLSRLEEELRRRLTE
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]                                                (00:00:07)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:07)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:07)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:07)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:07)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:07:24)
[INFO]       Auto_mut: Residue number 377 from chain A and a score of 1.333 (leucine) selected for 
                       automated muatation                                                         (00:07:27)
[INFO]       Auto_mut: Residue number 378 from chain A and a score of 1.255 (tyrosine) selected    
                       for automated muatation                                                     (00:07:27)
[INFO]       Auto_mut: Residue number 379 from chain A and a score of 1.202 (valine) selected for  
                       automated muatation                                                         (00:07:27)
[INFO]       Auto_mut: Residue number 342 from chain A and a score of 1.075 omitted from automated 
                       muatation (excluded by the user).                                           (00:07:27)
[INFO]       Auto_mut: Residue number 213 from chain A and a score of 0.796 omitted from automated 
                       muatation (excluded by the user).                                           (00:07:27)
[INFO]       Auto_mut: Residue number 341 from chain A and a score of 0.467 omitted from automated 
                       muatation (excluded by the user).                                           (00:07:27)
[INFO]       Auto_mut: Residue number 376 from chain A and a score of 0.345 (threonine) selected   
                       for automated muatation                                                     (00:07:27)
[INFO]       Auto_mut: Residue number 212 from chain A and a score of 0.301 omitted from automated 
                       muatation (excluded by the user).                                           (00:07:27)
[INFO]       Auto_mut: Residue number 339 from chain A and a score of 0.194 omitted from automated 
                       muatation (excluded by the user).                                           (00:07:27)
[INFO]       Auto_mut: Residue number 211 from chain A and a score of 0.105 omitted from automated 
                       muatation (excluded by the user).                                           (00:07:27)
[INFO]       Auto_mut: Residue number 367 from chain A and a score of 0.094 (leucine) selected for 
                       automated muatation                                                         (00:07:27)
[INFO]       Auto_mut: Residue number 338 from chain A and a score of 0.089 omitted from automated 
                       muatation (excluded by the user).                                           (00:07:27)
[INFO]       Auto_mut: Residue number 368 from chain A and a score of 0.040 (tryptophan) selected  
                       for automated muatation                                                     (00:07:27)
[INFO]       Auto_mut: Mutating residue number 377 from chain A (leucine) into glutamic acid       (00:07:27)
[INFO]       Auto_mut: Mutating residue number 378 from chain A (tyrosine) into glutamic acid      (00:07:27)
[INFO]       Auto_mut: Mutating residue number 377 from chain A (leucine) into aspartic acid       (00:07:27)
[INFO]       Auto_mut: Mutating residue number 378 from chain A (tyrosine) into lysine             (00:11:10)
[INFO]       Auto_mut: Mutating residue number 377 from chain A (leucine) into arginine            (00:11:25)
[INFO]       Auto_mut: Mutating residue number 377 from chain A (leucine) into lysine              (00:11:27)
[INFO]       Auto_mut: Mutating residue number 378 from chain A (tyrosine) into aspartic acid      (00:15:11)
[INFO]       Auto_mut: Mutating residue number 379 from chain A (valine) into glutamic acid        (00:15:11)
[INFO]       Auto_mut: Mutating residue number 379 from chain A (valine) into aspartic acid        (00:15:45)
[INFO]       Auto_mut: Mutating residue number 378 from chain A (tyrosine) into arginine           (00:18:56)
[INFO]       Auto_mut: Mutating residue number 379 from chain A (valine) into lysine               (00:19:06)
[INFO]       Auto_mut: Mutating residue number 379 from chain A (valine) into arginine             (00:19:29)
[INFO]       Auto_mut: Mutating residue number 376 from chain A (threonine) into glutamic acid     (00:22:47)
[INFO]       Auto_mut: Mutating residue number 376 from chain A (threonine) into aspartic acid     (00:22:55)
[INFO]       Auto_mut: Mutating residue number 367 from chain A (leucine) into glutamic acid       (00:23:18)
[INFO]       Auto_mut: Mutating residue number 376 from chain A (threonine) into arginine          (00:26:36)
[INFO]       Auto_mut: Mutating residue number 376 from chain A (threonine) into lysine            (00:26:36)
[INFO]       Auto_mut: Mutating residue number 367 from chain A (leucine) into lysine              (00:27:20)
[INFO]       Auto_mut: Mutating residue number 367 from chain A (leucine) into aspartic acid       (00:30:29)
[INFO]       Auto_mut: Mutating residue number 368 from chain A (tryptophan) into glutamic acid    (00:30:30)
[INFO]       Auto_mut: Mutating residue number 368 from chain A (tryptophan) into aspartic acid    (00:31:40)
[INFO]       Auto_mut: Mutating residue number 367 from chain A (leucine) into arginine            (00:34:17)
[INFO]       Auto_mut: Mutating residue number 368 from chain A (tryptophan) into lysine           (00:34:32)
[INFO]       Auto_mut: Mutating residue number 368 from chain A (tryptophan) into arginine         (00:35:41)
[INFO]       Auto_mut: Effect of mutation residue number 377 from chain A (leucine) into glutamic  
                       acid: Energy difference: 1.3849 kcal/mol, Difference in average score from  
                       the base case: -0.0067                                                      (00:39:54)
[INFO]       Auto_mut: Effect of mutation residue number 377 from chain A (leucine) into lysine:   
                       Energy difference: 0.9917 kcal/mol, Difference in average score from the    
                       base case: -0.0021                                                          (00:39:54)
[INFO]       Auto_mut: Effect of mutation residue number 377 from chain A (leucine) into aspartic  
                       acid: Energy difference: 1.7940 kcal/mol, Difference in average score from  
                       the base case: -0.0061                                                      (00:39:54)
[INFO]       Auto_mut: Effect of mutation residue number 377 from chain A (leucine) into arginine: 
                       Energy difference: 1.6373 kcal/mol, Difference in average score from the    
                       base case: -0.0067                                                          (00:39:54)
[INFO]       Auto_mut: Effect of mutation residue number 378 from chain A (tyrosine) into glutamic 
                       acid: Energy difference: 1.0101 kcal/mol, Difference in average score from  
                       the base case: -0.0044                                                      (00:39:54)
[INFO]       Auto_mut: Effect of mutation residue number 378 from chain A (tyrosine) into lysine:  
                       Energy difference: -0.2981 kcal/mol, Difference in average score from the   
                       base case: -0.0059                                                          (00:39:54)
[INFO]       Auto_mut: Effect of mutation residue number 378 from chain A (tyrosine) into aspartic 
                       acid: Energy difference: 1.1467 kcal/mol, Difference in average score from  
                       the base case: -0.0020                                                      (00:39:54)
[INFO]       Auto_mut: Effect of mutation residue number 378 from chain A (tyrosine) into          
                       arginine: Energy difference: -0.2208 kcal/mol, Difference in average score  
                       from the base case: -0.0045                                                 (00:39:54)
[INFO]       Auto_mut: Effect of mutation residue number 379 from chain A (valine) into glutamic   
                       acid: Energy difference: -0.1162 kcal/mol, Difference in average score from 
                       the base case: -0.0191                                                      (00:39:54)
[INFO]       Auto_mut: Effect of mutation residue number 379 from chain A (valine) into lysine:    
                       Energy difference: -0.9575 kcal/mol, Difference in average score from the   
                       base case: -0.0113                                                          (00:39:54)
[INFO]       Auto_mut: Effect of mutation residue number 379 from chain A (valine) into aspartic   
                       acid: Energy difference: 0.2554 kcal/mol, Difference in average score from  
                       the base case: -0.0118                                                      (00:39:54)
[INFO]       Auto_mut: Effect of mutation residue number 379 from chain A (valine) into arginine:  
                       Energy difference: -1.4065 kcal/mol, Difference in average score from the   
                       base case: -0.0118                                                          (00:39:54)
[INFO]       Auto_mut: Effect of mutation residue number 376 from chain A (threonine) into         
                       glutamic acid: Energy difference: -0.4650 kcal/mol, Difference in average   
                       score from the base case: 0.0054                                            (00:39:54)
[INFO]       Auto_mut: Effect of mutation residue number 376 from chain A (threonine) into lysine: 
                       Energy difference: -0.7397 kcal/mol, Difference in average score from the   
                       base case: 0.0019                                                           (00:39:54)
[INFO]       Auto_mut: Effect of mutation residue number 376 from chain A (threonine) into         
                       aspartic acid: Energy difference: -0.0382 kcal/mol, Difference in average   
                       score from the base case: 0.0026                                            (00:39:54)
[INFO]       Auto_mut: Effect of mutation residue number 376 from chain A (threonine) into         
                       arginine: Energy difference: -0.8467 kcal/mol, Difference in average score  
                       from the base case: -0.0033                                                 (00:39:54)
[INFO]       Auto_mut: Effect of mutation residue number 367 from chain A (leucine) into glutamic  
                       acid: Energy difference: 3.5787 kcal/mol, Difference in average score from  
                       the base case: 0.0125                                                       (00:39:54)
[INFO]       Auto_mut: Effect of mutation residue number 367 from chain A (leucine) into lysine:   
                       Energy difference: 2.0510 kcal/mol, Difference in average score from the    
                       base case: 0.0140                                                           (00:39:54)
[INFO]       Auto_mut: Effect of mutation residue number 367 from chain A (leucine) into aspartic  
                       acid: Energy difference: 4.3948 kcal/mol, Difference in average score from  
                       the base case: 0.0122                                                       (00:39:54)
[INFO]       Auto_mut: Effect of mutation residue number 367 from chain A (leucine) into arginine: 
                       Energy difference: 2.3686 kcal/mol, Difference in average score from the    
                       base case: 0.0130                                                           (00:39:54)
[INFO]       Auto_mut: Effect of mutation residue number 368 from chain A (tryptophan) into        
                       glutamic acid: Energy difference: 1.7521 kcal/mol, Difference in average    
                       score from the base case: -0.0197                                           (00:39:54)
[INFO]       Auto_mut: Effect of mutation residue number 368 from chain A (tryptophan) into        
                       lysine: Energy difference: 1.6256 kcal/mol, Difference in average score     
                       from the base case: -0.0058                                                 (00:39:54)
[INFO]       Auto_mut: Effect of mutation residue number 368 from chain A (tryptophan) into        
                       aspartic acid: Energy difference: 2.0170 kcal/mol, Difference in average    
                       score from the base case: -0.0230                                           (00:39:54)
[INFO]       Auto_mut: Effect of mutation residue number 368 from chain A (tryptophan) into        
                       arginine: Energy difference: 0.5229 kcal/mol, Difference in average score   
                       from the base case: -0.0154                                                 (00:39:54)
[INFO]       Main:     Simulation completed successfully.                                          (00:40:02)
Show buried residues
Minimal score value
-4.492
Maximal score value
1.3329
Average score
-1.0568
Total score value
-438.5914
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 -0.1345
2 K A -2.0324
3 I A 0.0000
4 E A -3.2373
5 E A -3.2568
6 G A -2.0969
7 K A -2.1305
8 L A 0.0000
9 V A -0.3799
10 I A 0.0000
11 W A 0.0000
12 I A 0.0000
13 N A -2.1278
14 G A -2.3963
15 D A -2.3661
16 K A -1.9557
17 G A 0.0000
18 Y A -1.3115
19 N A -1.7028
20 G A 0.0000
21 L A 0.0000
22 A A -1.5540
23 E A -2.6687
24 V A 0.0000
25 G A 0.0000
26 K A -3.7418
27 K A -3.5869
28 F A 0.0000
29 E A -3.8110
30 K A -3.9902
31 D A -3.4320
32 T A -2.2387
33 G A -2.3561
34 I A -2.1783
35 K A -2.4171
36 V A 0.0000
37 T A -0.6033
38 V A -0.5353
39 E A -1.4043
40 H A -2.1557
41 P A -2.1373
42 D A -3.3799
43 K A -3.5811
44 L A 0.0000
45 E A 0.0000
46 E A -3.3885
47 K A -2.9177
48 F A 0.0000
49 P A -1.4739
50 Q A -1.8668
51 V A -1.0212
52 A A 0.0000
53 A A -0.4851
54 T A -0.4842
55 G A -0.5917
56 D A -1.0635
57 G A -0.5633
58 P A 0.0000
59 D A 0.0000
60 I A 0.0000
61 I A 0.0000
62 F A 0.0000
63 W A -0.2603
64 A A -0.4777
65 H A 0.0000
66 D A -1.1735
67 R A -1.5186
68 F A 0.0000
69 G A 0.0000
70 G A -1.1969
71 Y A 0.0000
72 A A -1.5522
73 Q A -1.6628
74 S A -1.0687
75 G A -1.1642
76 L A 0.0000
77 L A 0.0000
78 A A -1.1906
79 E A -2.2733
80 I A 0.0000
81 T A -1.4888
82 P A 0.0000
83 D A -2.9783
84 K A -3.3274
85 A A -2.2766
86 F A 0.0000
87 Q A -2.7178
88 D A -3.2315
89 K A -2.3444
90 L A 0.0000
91 Y A -0.7952
92 P A -0.6858
93 F A -0.3571
94 T A 0.0000
95 W A 0.0000
96 D A -0.8704
97 A A 0.0000
98 V A 0.0000
99 R A -1.8066
100 Y A -1.9962
101 N A -2.6007
102 G A -2.4142
103 K A -2.6965
104 L A -1.5599
105 I A 0.0000
106 A A 0.0000
107 Y A 0.0000
108 P A 0.0000
109 I A 0.0000
110 A A 0.0000
111 V A 0.0000
112 E A -0.5831
113 A A 0.0000
114 L A 0.0000
115 S A 0.0000
116 L A 0.0000
117 I A 0.0000
118 Y A -0.5343
119 N A 0.0000
120 K A -2.0407
121 D A -2.3337
122 L A -1.4530
123 L A 0.0000
124 P A -1.5564
125 N A -1.9233
126 P A -1.2162
127 P A -1.4871
128 K A -2.1763
129 T A -1.9115
130 W A 0.0000
131 E A -1.8340
132 E A -1.7004
133 I A 0.0000
134 P A -1.5701
135 A A -1.3007
136 L A -1.4495
137 D A 0.0000
138 K A -3.2728
139 E A -3.3276
140 L A 0.0000
141 K A -3.0101
142 A A -2.4446
143 K A -2.9329
144 G A -2.4128
145 K A -2.6474
146 S A -1.7936
147 A A 0.0000
148 L A 0.0000
149 M A -0.1539
150 F A 0.0000
151 N A -0.7234
152 L A 0.0000
153 Q A -1.5206
154 E A -0.7006
155 P A 0.0000
156 Y A -0.1236
157 F A 0.0000
158 T A 0.0000
159 W A 0.0000
160 P A 0.0000
161 L A 0.0000
162 I A 0.0000
163 A A 0.0000
164 A A 0.0000
165 D A -1.6527
166 G A -0.7709
167 G A 0.0000
168 Y A -0.3251
169 A A 0.0000
170 F A 0.0000
171 K A -1.8667
172 Y A -1.7165
173 E A -3.0137
174 N A -2.7884
175 G A -2.6527
176 K A -3.0619
177 Y A -2.0576
178 D A -2.5291
179 I A -1.3685
180 K A -2.1884
181 D A -1.7003
182 V A -0.8540
183 G A 0.0000
184 V A 0.0000
185 D A -0.9104
186 N A -0.7859
187 A A -0.6535
188 G A 0.0000
189 A A 0.0000
190 K A -0.8511
191 A A -0.7034
192 G A 0.0000
193 L A 0.0000
194 T A -0.4329
195 F A -0.3980
196 L A 0.0000
197 V A 0.0000
198 D A -1.9540
199 L A 0.0000
200 I A 0.0000
201 K A -3.3408
202 N A -3.1311
203 K A -3.3911
204 H A 0.0000
205 M A 0.0000
206 N A -2.6672
207 A A -2.1772
208 D A -2.3315
209 T A 0.0000
210 D A -1.0140
211 Y A 0.1050
212 S A 0.3012
213 I A 0.7959
214 A A 0.0000
215 E A -0.4296
216 A A -0.6213
217 A A 0.0000
218 F A 0.0000
219 N A -2.1279
220 K A -2.5922
221 G A -2.2947
222 E A -2.5907
223 T A 0.0000
224 A A 0.0000
225 M A 0.0000
226 T A 0.0000
227 I A 0.0000
228 N A 0.0000
229 G A 0.0000
230 P A -0.0488
231 W A -0.0216
232 A A 0.0000
233 W A 0.0000
234 S A -1.1820
235 N A -1.9927
236 I A 0.0000
237 D A -2.4459
238 T A -1.7444
239 S A -2.1202
240 K A -2.6999
241 V A -2.2081
242 N A -2.0550
243 Y A -1.2549
244 G A 0.0000
245 V A 0.0000
246 T A -0.1577
247 V A -0.0301
248 L A 0.0000
249 P A 0.0000
250 T A -1.5499
251 F A 0.0000
252 K A -2.4663
253 G A -2.0277
254 Q A -1.8219
255 P A -1.2331
256 S A 0.0000
257 K A -1.1414
258 P A 0.0000
259 F A 0.0000
260 V A 0.0000
261 G A -0.4497
262 V A 0.0000
263 L A 0.0000
264 S A 0.0000
265 A A 0.0000
266 G A 0.0000
267 I A 0.0000
268 N A 0.0000
269 A A -0.5252
270 A A -0.4423
271 S A 0.0000
272 P A -1.5301
273 N A 0.0000
274 K A -2.2417
275 E A -2.5916
276 L A -1.6977
277 A A 0.0000
278 K A -2.3051
279 E A -2.0937
280 F A 0.0000
281 L A 0.0000
282 E A 0.0000
283 N A -1.5853
284 Y A -1.2708
285 L A 0.0000
286 L A 0.0000
287 T A -1.5463
288 D A -2.2037
289 E A -2.5215
290 G A 0.0000
291 L A 0.0000
292 E A -2.5076
293 A A -2.3271
294 V A 0.0000
295 N A -2.0308
296 K A -2.6879
297 D A -2.3692
298 K A -2.1497
299 P A -1.2435
300 L A -0.7003
301 G A 0.0000
302 A A 0.0000
303 V A 0.0000
304 A A 0.0000
305 L A 0.0000
306 K A -1.8308
307 S A -1.7042
308 Y A 0.0000
309 E A 0.0000
310 E A -2.9505
311 E A -3.1405
312 L A -1.8942
313 V A -1.5893
314 K A -2.4887
315 D A -1.4697
316 P A -0.9478
317 R A -0.8573
318 I A 0.0000
319 A A -0.8367
320 A A 0.0000
321 T A 0.0000
322 M A 0.0000
323 E A -1.5459
324 N A 0.0000
325 A A 0.0000
326 Q A -2.0284
327 K A -1.8327
328 G A -1.4548
329 E A -1.2047
330 I A -0.5297
331 M A -0.2316
332 P A 0.0000
333 N A 0.0000
334 I A -0.7271
335 P A -0.7990
336 Q A -0.3373
337 M A 0.0000
338 S A 0.0889
339 A A 0.1935
340 F A 0.0000
341 W A 0.4665
342 Y A 1.0753
343 A A 0.0000
344 V A 0.0000
345 R A -0.3986
346 T A -0.1821
347 A A 0.0000
348 V A 0.0000
349 I A -0.8804
350 N A -1.1961
351 A A 0.0000
352 A A 0.0000
353 S A -1.6776
354 G A -1.7523
355 R A -2.3957
356 Q A -2.0933
357 T A -1.6509
358 V A -1.5176
359 D A -2.6093
360 E A -2.6190
361 A A 0.0000
362 L A 0.0000
363 L A -1.0798
364 D A -1.2069
365 Q A 0.0000
366 F A -0.0858
367 L A 0.0938
368 W A 0.0400
369 R A 0.0000
370 K A 0.0000
371 R A -1.2671
372 D A -0.9609
373 L A -0.4861
374 Y A -0.0630
375 Q A -1.0673
376 T A 0.3452
377 L A 1.3329
378 Y A 1.2554
379 V A 1.2024
380 D A -1.4307
381 A A -2.0796
382 E A -3.9167
383 E A -4.4920
384 E A -4.1188
385 E A -4.0565
386 I A 0.0000
387 I A -1.7712
388 Q A -2.0563
389 Y A -1.1368
390 V A 0.0000
391 V A -0.5558
392 G A -0.5708
393 T A -0.5878
394 L A 0.0000
395 Q A -1.6749
396 P A -1.8489
397 K A -2.4042
398 F A -1.4752
399 K A -1.9317
400 R A -2.5090
401 F A -0.8234
402 L A -1.1792
403 S A -1.9703
404 R A -2.8414
405 L A -1.8062
406 E A -3.2370
407 E A -3.7715
408 E A -3.3689
409 L A -2.2446
410 R A -3.7705
411 R A -4.0866
412 R A -3.4215
413 L A -1.0211
414 T A -1.7093
415 E A -2.6844
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
VR379A -1.4065 -0.0118 View CSV PDB
VK379A -0.9575 -0.0113 View CSV PDB
YK378A -0.2981 -0.0059 View CSV PDB
TR376A -0.8467 -0.0033 View CSV PDB
YR378A -0.2208 -0.0045 View CSV PDB
WR368A 0.5229 -0.0154 View CSV PDB
WD368A 2.017 -0.023 View CSV PDB
LE377A 1.3849 -0.0067 View CSV PDB
LR377A 1.6373 -0.0067 View CSV PDB
TK376A -0.7397 0.0019 View CSV PDB
LK367A 2.051 0.014 View CSV PDB
LR367A 2.3686 0.013 View CSV PDB
 
Laboratory of Theory of Biopolymers 2018