Project name: tc_MET2TAI

Status: done

Started: 2026-05-19 11:09:13
Settings
Chain sequence(s) A: EALEGFLFVVNAEGKVEHVTENVSNYIKFTRDEIFGNSIYNFIHLGDHARFTTSLMPMIGWGSESTTTTRSRSFSVRFLVKPPDDQDETVEEKQQRVNCYELMHISSTQLRDQVSVSDDDGADSGPYLLCVASRISHRDKVISGIEQFTTKLDTSGKIIGVDASGVSAPYSQFINKELMDRALRDLVFQQDVHKLNTHLKETIHTGQATSAVYRLQLGQDKYVQVQTKSKLFKTNPHNSNDIDFIMATHSIVGEYDATGPSGGGGSGGGGSSAGAGSEPLCERLFEASREEYVTRHLIDGRIIGCDQRISFIAGYMTEEVSGLSAFKFMHREDVRWVMIALRQMYDRGESKGSSCYRLLSRNGQFIYLRTFGFLEIDDQGTVESFVCVNTLVSEQEGLQLINEMKKRYSALINSQSCPITSSGSTDSSSQSVEDPQQVEAAIVHLIANLPSPG
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]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:10:06)
[INFO]       Auto_mut: Residue number 45 from chain A and a score of 1.124 (leucine) selected for  
                       automated muatation                                                         (00:10:10)
[INFO]       Auto_mut: Residue number 59 from chain A and a score of 1.091 (isoleucine) selected   
                       for automated muatation                                                     (00:10:10)
[INFO]       Auto_mut: Residue number 285 from chain A and a score of 0.999 (phenylalanine)        
                       selected for automated muatation                                            (00:10:10)
[INFO]       Auto_mut: Residue number 443 from chain A and a score of 0.913 (valine) selected for  
                       automated muatation                                                         (00:10:10)
[INFO]       Auto_mut: Residue number 61 from chain A and a score of 0.856 (tryptophan) selected   
                       for automated muatation                                                     (00:10:10)
[INFO]       Auto_mut: Residue number 446 from chain A and a score of 0.849 (isoleucine) selected  
                       for automated muatation                                                     (00:10:10)
[INFO]       Auto_mut: Mutating residue number 45 from chain A (leucine) into glutamic acid        (00:10:10)
[INFO]       Auto_mut: Mutating residue number 45 from chain A (leucine) into aspartic acid        (00:10:10)
[INFO]       Auto_mut: Mutating residue number 59 from chain A (isoleucine) into glutamic acid     (00:10:10)
[INFO]       Auto_mut: Mutating residue number 45 from chain A (leucine) into arginine             (00:15:01)
[INFO]       Auto_mut: Mutating residue number 59 from chain A (isoleucine) into lysine            (00:15:11)
[INFO]       Auto_mut: Mutating residue number 45 from chain A (leucine) into lysine               (00:15:27)
[INFO]       Auto_mut: Mutating residue number 59 from chain A (isoleucine) into aspartic acid     (00:20:13)
[INFO]       Auto_mut: Mutating residue number 285 from chain A (phenylalanine) into glutamic acid 
                       Mutating residue number 285 from chain A (phenylalanine) into glutamic acid (00:20:50)
[INFO]       Auto_mut: Mutating residue number 285 from chain A (phenylalanine) into aspartic acid 
                       Mutating residue number 285 from chain A (phenylalanine) into aspartic acid (00:21:58)
[INFO]       Auto_mut: Mutating residue number 59 from chain A (isoleucine) into arginine          (00:25:34)
[INFO]       Auto_mut: Mutating residue number 285 from chain A (phenylalanine) into lysine        (00:26:04)
[INFO]       Auto_mut: Mutating residue number 285 from chain A (phenylalanine) into arginine      (00:27:12)
[INFO]       Auto_mut: Mutating residue number 443 from chain A (valine) into glutamic acid        (00:30:45)
[INFO]       Auto_mut: Mutating residue number 443 from chain A (valine) into aspartic acid        (00:32:06)
[INFO]       Auto_mut: Mutating residue number 61 from chain A (tryptophan) into glutamic acid     (00:32:53)
[INFO]       Auto_mut: Mutating residue number 443 from chain A (valine) into lysine               (00:35:46)
[INFO]       Auto_mut: Mutating residue number 443 from chain A (valine) into arginine             (00:37:15)
[INFO]       Auto_mut: Mutating residue number 61 from chain A (tryptophan) into lysine            (00:38:29)
[INFO]       Auto_mut: Mutating residue number 61 from chain A (tryptophan) into aspartic acid     (00:41:07)
[INFO]       Auto_mut: Mutating residue number 446 from chain A (isoleucine) into glutamic acid    (00:42:31)
[INFO]       Auto_mut: Mutating residue number 446 from chain A (isoleucine) into aspartic acid    (00:44:17)
[INFO]       Auto_mut: Mutating residue number 61 from chain A (tryptophan) into arginine          (00:46:20)
[INFO]       Auto_mut: Mutating residue number 446 from chain A (isoleucine) into lysine           (00:47:25)
[INFO]       Auto_mut: Mutating residue number 446 from chain A (isoleucine) into arginine         (00:49:23)
[INFO]       Auto_mut: Effect of mutation residue number 45 from chain A (leucine) into glutamic   
                       acid: Energy difference: -0.1283 kcal/mol, Difference in average score from 
                       the base case: -0.0043                                                      (00:54:26)
[INFO]       Auto_mut: Effect of mutation residue number 45 from chain A (leucine) into lysine:    
                       Energy difference: -0.4291 kcal/mol, Difference in average score from the   
                       base case: -0.0167                                                          (00:54:26)
[INFO]       Auto_mut: Effect of mutation residue number 45 from chain A (leucine) into aspartic   
                       acid: Energy difference: 0.7336 kcal/mol, Difference in average score from  
                       the base case: -0.0186                                                      (00:54:26)
[INFO]       Auto_mut: Effect of mutation residue number 45 from chain A (leucine) into arginine:  
                       Energy difference: -0.4760 kcal/mol, Difference in average score from the   
                       base case: -0.0185                                                          (00:54:26)
[INFO]       Auto_mut: Effect of mutation residue number 59 from chain A (isoleucine) into         
                       glutamic acid: Energy difference: 0.4042 kcal/mol, Difference in average    
                       score from the base case: -0.0266                                           (00:54:26)
[INFO]       Auto_mut: Effect of mutation residue number 59 from chain A (isoleucine) into lysine: 
                       Energy difference: -0.7131 kcal/mol, Difference in average score from the   
                       base case: -0.0094                                                          (00:54:26)
[INFO]       Auto_mut: Effect of mutation residue number 59 from chain A (isoleucine) into         
                       aspartic acid: Energy difference: 0.4505 kcal/mol, Difference in average    
                       score from the base case: -0.0264                                           (00:54:26)
[INFO]       Auto_mut: Effect of mutation residue number 59 from chain A (isoleucine) into         
                       arginine: Energy difference: -1.5024 kcal/mol, Difference in average score  
                       from the base case: -0.0210                                                 (00:54:26)
[INFO]       Auto_mut: Effect of mutation residue number 285 from chain A (phenylalanine) into     
                       glutamic acid: Energy difference: 0.8834 kcal/mol, Difference in average    
                       score from the base case: -0.0236                                           (00:54:26)
[INFO]       Auto_mut: Effect of mutation residue number 285 from chain A (phenylalanine) into     
                       lysine: Energy difference: 0.8520 kcal/mol, Difference in average score     
                       from the base case: -0.0261                                                 (00:54:26)
[INFO]       Auto_mut: Effect of mutation residue number 285 from chain A (phenylalanine) into     
                       aspartic acid: Energy difference: 1.2951 kcal/mol, Difference in average    
                       score from the base case: -0.0250                                           (00:54:26)
[INFO]       Auto_mut: Effect of mutation residue number 285 from chain A (phenylalanine) into     
                       arginine: Energy difference: -0.3477 kcal/mol, Difference in average score  
                       from the base case: -0.0082                                                 (00:54:26)
[INFO]       Auto_mut: Effect of mutation residue number 443 from chain A (valine) into glutamic   
                       acid: Energy difference: -0.1129 kcal/mol, Difference in average score from 
                       the base case: -0.0254                                                      (00:54:26)
[INFO]       Auto_mut: Effect of mutation residue number 443 from chain A (valine) into lysine:    
                       Energy difference: -0.4161 kcal/mol, Difference in average score from the   
                       base case: -0.0258                                                          (00:54:26)
[INFO]       Auto_mut: Effect of mutation residue number 443 from chain A (valine) into aspartic   
                       acid: Energy difference: 0.1170 kcal/mol, Difference in average score from  
                       the base case: -0.0254                                                      (00:54:26)
[INFO]       Auto_mut: Effect of mutation residue number 443 from chain A (valine) into arginine:  
                       Energy difference: -0.6412 kcal/mol, Difference in average score from the   
                       base case: -0.0209                                                          (00:54:26)
[INFO]       Auto_mut: Effect of mutation residue number 61 from chain A (tryptophan) into         
                       glutamic acid: Energy difference: 0.5785 kcal/mol, Difference in average    
                       score from the base case: -0.0178                                           (00:54:26)
[INFO]       Auto_mut: Effect of mutation residue number 61 from chain A (tryptophan) into lysine: 
                       Energy difference: 0.4870 kcal/mol, Difference in average score from the    
                       base case: -0.0177                                                          (00:54:26)
[INFO]       Auto_mut: Effect of mutation residue number 61 from chain A (tryptophan) into         
                       aspartic acid: Energy difference: 0.4459 kcal/mol, Difference in average    
                       score from the base case: -0.0183                                           (00:54:26)
[INFO]       Auto_mut: Effect of mutation residue number 61 from chain A (tryptophan) into         
                       arginine: Energy difference: 0.4653 kcal/mol, Difference in average score   
                       from the base case: -0.0241                                                 (00:54:26)
[INFO]       Auto_mut: Effect of mutation residue number 446 from chain A (isoleucine) into        
                       glutamic acid: Energy difference: 2.1092 kcal/mol, Difference in average    
                       score from the base case: -0.0116                                           (00:54:26)
[INFO]       Auto_mut: Effect of mutation residue number 446 from chain A (isoleucine) into        
                       lysine: Energy difference: 0.9005 kcal/mol, Difference in average score     
                       from the base case: -0.0115                                                 (00:54:26)
[INFO]       Auto_mut: Effect of mutation residue number 446 from chain A (isoleucine) into        
                       aspartic acid: Energy difference: 2.7392 kcal/mol, Difference in average    
                       score from the base case: -0.0123                                           (00:54:26)
[INFO]       Auto_mut: Effect of mutation residue number 446 from chain A (isoleucine) into        
                       arginine: Energy difference: 0.8562 kcal/mol, Difference in average score   
                       from the base case: -0.0164                                                 (00:54:26)
[INFO]       Main:     Simulation completed successfully.                                          (00:54:39)
Show buried residues
Minimal score value
-4.1817
Maximal score value
1.1242
Average score
-0.9274
Total score value
-420.1297
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 E A -1.6934
2 A A -0.6517
3 L A -0.1237
4 E A -1.3262
5 G A 0.0000
6 F A 0.0000
7 L A 0.2416
8 F A 0.0000
9 V A 0.0022
10 V A 0.0000
11 N A -1.1311
12 A A -0.8527
13 E A -1.9224
14 G A 0.0000
15 K A -1.9426
16 V A 0.0000
17 E A -0.9723
18 H A -1.0337
19 V A 0.0000
20 T A -1.3438
21 E A -2.9157
22 N A -2.3747
23 V A 0.0000
24 S A -2.3093
25 N A -2.1736
26 Y A -1.5335
27 I A 0.0000
28 K A -2.3434
29 F A -1.9162
30 T A -2.1824
31 R A -2.5874
32 D A -2.5218
33 E A -1.8550
34 I A 0.0000
35 F A -0.3794
36 G A -0.9513
37 N A -1.4300
38 S A -1.4000
39 I A 0.0000
40 Y A -0.5805
41 N A -1.1969
42 F A 0.0000
43 I A 0.0000
44 H A 0.0000
45 L A 1.1242
46 G A 0.0633
47 D A 0.0000
48 H A -0.0832
49 A A -0.2632
50 R A -0.8577
51 F A 0.0000
52 T A -0.5359
53 T A -0.4078
54 S A 0.0000
55 L A 0.0000
56 M A 0.4448
57 P A 0.1279
58 M A 0.0000
59 I A 1.0908
60 G A 0.3708
61 W A 0.8561
62 G A -0.5352
63 S A -1.1896
64 E A -2.1046
65 S A -1.2921
66 T A -1.0582
67 T A -0.7363
68 T A -0.7776
69 T A -1.3606
70 R A -2.1956
71 S A -1.7447
72 R A -1.5720
73 S A -0.8957
74 F A 0.0000
75 S A 0.0000
76 V A 0.0000
77 R A 0.0000
78 F A 0.0000
79 L A -0.1804
80 V A 0.0000
81 K A -1.1621
82 P A -1.7199
83 P A -2.2874
84 D A -3.6386
85 D A -4.1817
86 Q A -3.6648
87 D A -3.4682
88 E A -3.2694
89 T A -1.8042
90 V A -0.7200
91 E A -2.7742
92 E A -3.3059
93 K A -3.5378
94 Q A -3.1561
95 Q A -3.8756
96 R A -3.4361
97 V A -2.5184
98 N A -1.5859
99 C A -0.3750
100 Y A 0.1161
101 E A -0.4334
102 L A 0.0000
103 M A 0.0000
104 H A -0.9159
105 I A 0.0000
106 S A -0.1936
107 S A 0.0000
108 T A -0.8441
109 Q A -1.3017
110 L A -1.2400
111 R A -2.7231
112 D A -2.8797
113 Q A -1.6815
114 V A 0.3284
115 S A -0.0453
116 V A 0.8411
117 S A -0.8786
118 D A -2.8351
119 D A -3.4711
120 D A -3.6225
121 G A -2.6733
122 A A -2.1007
123 D A -2.5573
124 S A -1.9045
125 G A -1.4734
126 P A -1.2965
127 Y A -0.8938
128 L A 0.0000
129 L A 0.2854
130 C A 0.0000
131 V A 0.5200
132 A A 0.0000
133 S A -0.9906
134 R A -2.2669
135 I A -1.8387
136 S A -1.8496
137 H A -1.6131
138 R A -2.2764
139 D A -2.3342
140 K A -0.8815
141 V A 0.1612
142 I A 0.8058
143 S A 0.1040
144 G A -0.2571
145 I A 0.1615
146 E A -0.1691
147 Q A 0.0000
148 F A 0.0000
149 T A 0.0000
150 T A 0.0000
151 K A -0.2784
152 L A 0.0000
153 D A -0.6654
154 T A -0.6176
155 S A -0.7543
156 G A 0.0000
157 K A -2.2451
158 I A 0.0000
159 I A -0.7331
160 G A 0.0000
161 V A -0.3900
162 D A 0.0000
163 A A -0.3528
164 S A -0.3538
165 G A -0.1804
166 V A -0.3288
167 S A -0.4030
168 A A -0.3603
169 P A -0.4270
170 Y A 0.0000
171 S A -0.6252
172 Q A -1.1120
173 F A -0.8805
174 I A 0.0000
175 N A -1.8226
176 K A -2.7180
177 E A -3.0438
178 L A -2.0974
179 M A -2.3019
180 D A -3.0736
181 R A -3.2207
182 A A -2.2745
183 L A 0.0000
184 R A -2.1065
185 D A -2.5518
186 L A -1.3031
187 V A 0.0000
188 F A -1.2948
189 Q A -2.0912
190 Q A -1.9605
191 D A 0.0000
192 V A -1.6508
193 H A -1.8697
194 K A -1.4952
195 L A 0.0000
196 N A -1.7601
197 T A -1.7268
198 H A 0.0000
199 L A 0.0000
200 K A -2.6076
201 E A -2.7045
202 T A 0.0000
203 I A -1.3282
204 H A -1.8173
205 T A -1.3847
206 G A -1.4084
207 Q A -1.5301
208 A A -1.3125
209 T A -0.6211
210 S A 0.0000
211 A A -0.0142
212 V A 0.1774
213 Y A 0.0000
214 R A -0.9523
215 L A 0.0000
216 Q A -1.1630
217 L A 0.0000
218 G A -1.4516
219 Q A -2.2573
220 D A -3.0238
221 K A -2.6075
222 Y A -1.8200
223 V A 0.0000
224 Q A -0.9385
225 V A 0.0000
226 Q A -0.1552
227 T A 0.0000
228 K A -0.6465
229 S A 0.0000
230 K A -0.9680
231 L A -0.9490
232 F A 0.0000
233 K A -1.8406
234 T A -1.4998
235 N A -1.9712
236 P A -1.5308
237 H A -2.0821
238 N A -2.2755
239 S A -1.5425
240 N A -1.6021
241 D A -1.0964
242 I A 0.6051
243 D A -0.2315
244 F A 0.0000
245 I A 0.0000
246 M A 0.0000
247 A A 0.0000
248 T A 0.0000
249 H A 0.0000
250 S A 0.0000
251 I A -0.2541
252 V A -0.0463
253 G A -0.8901
254 E A -2.2558
255 Y A -1.8725
256 D A -2.6406
257 A A -1.7268
258 T A -1.3071
259 G A -1.1476
260 P A -0.9989
261 S A -0.8230
262 G A -1.1205
263 G A -1.1685
264 G A -1.1706
265 G A -1.2231
266 S A -1.0550
267 G A -1.2374
268 G A -1.2185
269 G A -1.2011
270 G A -1.0597
271 S A -0.8080
272 S A -0.6535
273 A A -0.5022
274 G A -0.6659
275 A A -0.6910
276 G A -1.2159
277 S A -1.5443
278 E A -2.2996
279 P A -0.8551
280 L A 0.2827
281 C A 0.6410
282 E A -0.5560
283 R A -0.2988
284 L A 0.4199
285 F A 0.9991
286 E A 0.1763
287 A A 0.0000
288 S A -0.3032
289 R A -0.6660
290 E A -1.3159
291 E A 0.0000
292 Y A 0.0000
293 V A -0.0710
294 T A 0.0000
295 R A -0.7211
296 H A 0.0000
297 L A -0.3404
298 I A -0.1748
299 D A -0.0239
300 G A 0.0000
301 R A -0.9212
302 I A 0.0000
303 I A 0.8238
304 G A -0.2096
305 C A -0.3791
306 D A -0.3824
307 Q A 0.0000
308 R A -0.4517
309 I A 0.0000
310 S A 0.0000
311 F A -0.3010
312 I A 0.0000
313 A A 0.0000
314 G A 0.0000
315 Y A -0.8120
316 M A 0.0000
317 T A -1.3192
318 E A -2.3663
319 E A -2.0013
320 V A 0.0000
321 S A -1.0433
322 G A -0.5582
323 L A -0.3362
324 S A 0.0000
325 A A -0.4679
326 F A 0.0000
327 K A -1.2041
328 F A -0.3021
329 M A 0.0000
330 H A 0.0000
331 R A -3.4774
332 E A -3.0099
333 D A 0.0000
334 V A 0.0000
335 R A -2.0221
336 W A -1.2617
337 V A 0.0000
338 M A 0.0000
339 I A -0.2217
340 A A 0.0000
341 L A 0.0000
342 R A -0.8793
343 Q A -1.3382
344 M A 0.0000
345 Y A 0.0000
346 D A -2.4528
347 R A -3.1098
348 G A -2.4873
349 E A -2.9894
350 S A -1.8307
351 K A -2.2601
352 G A -1.1819
353 S A -0.4045
354 S A -0.1888
355 C A 0.0000
356 Y A 0.0000
357 R A -0.6661
358 L A 0.0000
359 L A -0.2327
360 S A 0.0000
361 R A -1.6422
362 N A -1.6891
363 G A -1.6700
364 Q A -1.5136
365 F A -0.5028
366 I A -0.1690
367 Y A 0.0000
368 L A 0.0000
369 R A 0.0000
370 T A 0.0000
371 F A 0.0000
372 G A 0.0000
373 F A 0.0000
374 L A 0.0000
375 E A -0.8754
376 I A -0.6632
377 D A -2.1767
378 D A -2.6027
379 Q A -2.3738
380 G A -1.8509
381 T A -1.3550
382 V A -0.8182
383 E A -1.5668
384 S A 0.0000
385 F A 0.0000
386 V A 0.0000
387 C A 0.0000
388 V A 0.0000
389 N A 0.0000
390 T A 0.0000
391 L A -0.2346
392 V A -0.4839
393 S A -1.2714
394 E A -2.2390
395 Q A -2.1918
396 E A -1.4970
397 G A 0.0000
398 L A -0.7410
399 Q A -1.4440
400 L A -1.1545
401 I A 0.0000
402 N A -1.9617
403 E A -2.4024
404 M A 0.0000
405 K A -2.4485
406 K A -3.1938
407 R A -2.6306
408 Y A -1.0303
409 S A -1.1882
410 A A -1.3000
411 L A -0.5260
412 I A -0.4058
413 N A -1.3913
414 S A -1.1622
415 Q A -1.4378
416 S A -0.7663
417 C A -0.1474
418 P A 0.0172
419 I A 0.4419
420 T A 0.0378
421 S A -0.3680
422 S A -0.5241
423 G A -1.0836
424 S A -1.2186
425 T A -1.3303
426 D A -2.1754
427 S A -1.4814
428 S A -1.4038
429 S A -1.1932
430 Q A -1.7911
431 S A -1.5015
432 V A -1.5197
433 E A -2.6939
434 D A -2.3572
435 P A -2.0554
436 Q A -2.6756
437 Q A -2.6151
438 V A 0.0000
439 E A -2.4450
440 A A -1.0550
441 A A -0.7671
442 I A -0.2692
443 V A 0.9128
444 H A -0.1154
445 L A 0.0000
446 I A 0.8494
447 A A 0.0117
448 N A -1.0109
449 L A -0.3736
450 P A -1.0108
451 S A -0.8086
452 P A -0.8252
453 G A -0.8264
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
IR59A -1.5024 -0.021 View CSV PDB
VR443A -0.6412 -0.0209 View CSV PDB
VK443A -0.4161 -0.0258 View CSV PDB
LR45A -0.476 -0.0185 View CSV PDB
LK45A -0.4291 -0.0167 View CSV PDB
IK59A -0.7131 -0.0094 View CSV PDB
FR285A -0.3477 -0.0082 View CSV PDB
WR61A 0.4653 -0.0241 View CSV PDB
WD61A 0.4459 -0.0183 View CSV PDB
FK285A 0.852 -0.0261 View CSV PDB
IR446A 0.8562 -0.0164 View CSV PDB
IK446A 0.9005 -0.0115 View CSV PDB
 
Laboratory of Theory of Biopolymers 2018