Project name: 45f4e59c5e30874

Status: done

Started: 2025-02-07 18:08:50
Settings
Chain sequence(s) A: MGSSHHHHHHSSGENLYFQGAMAVERNSGDLQLPQEIAMLVPNKTQVVPKSGGEGKVKDIFASPALVRAGGVMIAFVEGRTKNKLFPEVIDLSSSDIVAGYIKAPETWQSLVAEVTKEYWQAHTVLESANNSNHRVGVARLPTGITRGNKVFLLVGSYEERREIDDYIWKAEAWNIKVIEGEATQSTEVQPTQPINWSEPKPLFQTDSPNNKGDLKEFLGGGGSGIVMGNGTLVFPLTAKDESNKVFSLITYSTDDGQKWEIPGGVSSVACRSPRVTEWEEGTLLMVTYCEDGRKVFESRDMGKTWTEAFGTLPGVWLKSGPELPEVSLRVDALITATIEGRKVMLYTQKVRHFLEVDEPNALHLWVTDNNRTFHLGPFSVDCAENKTFANTLLYSDDALHLLQAKGDHESTAVSLARLTEELNTI
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                                          (00:06:06)
[INFO]       Auto_mut: Residue number 18 from chain A and a score of 1.991 (phenylalanine)         
                       selected for automated muatation                                            (00:06:09)
[INFO]       Auto_mut: Residue number 354 from chain A and a score of 1.952 (phenylalanine)        
                       selected for automated muatation                                            (00:06:09)
[INFO]       Auto_mut: Residue number 17 from chain A and a score of 1.880 (tyrosine) selected for 
                       automated muatation                                                         (00:06:09)
[INFO]       Auto_mut: Residue number 355 from chain A and a score of 1.505 (leucine) selected for 
                       automated muatation                                                         (00:06:09)
[INFO]       Auto_mut: Residue number 16 from chain A and a score of 1.351 (leucine) selected for  
                       automated muatation                                                         (00:06:09)
[INFO]       Auto_mut: Residue number 310 from chain A and a score of 1.309 (phenylalanine)        
                       selected for automated muatation                                            (00:06:09)
[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  (00:06:09)
[INFO]       Auto_mut: Mutating residue number 354 from chain A (phenylalanine) into glutamic acid 
                       Mutating residue number 354 from chain A (phenylalanine) into glutamic acid (00:06:09)
[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  (00:06:09)
[INFO]       Auto_mut: Mutating residue number 354 from chain A (phenylalanine) into lysine        (00:09:10)
[INFO]       Auto_mut: Mutating residue number 18 from chain A (phenylalanine) into arginine       (00:09:14)
[INFO]       Auto_mut: Mutating residue number 18 from chain A (phenylalanine) into lysine         (00:09:16)
[INFO]       Auto_mut: Mutating residue number 354 from chain A (phenylalanine) into aspartic acid 
                       Mutating residue number 354 from chain A (phenylalanine) into aspartic acid (00:12:14)
[INFO]       Auto_mut: Mutating residue number 17 from chain A (tyrosine) into glutamic acid       (00:12:23)
[INFO]       Auto_mut: Mutating residue number 17 from chain A (tyrosine) into aspartic acid       (00:12:49)
[INFO]       Auto_mut: Mutating residue number 354 from chain A (phenylalanine) into arginine      (00:15:12)
[INFO]       Auto_mut: Mutating residue number 17 from chain A (tyrosine) into lysine              (00:15:22)
[INFO]       Auto_mut: Mutating residue number 17 from chain A (tyrosine) into arginine            (00:15:48)
[INFO]       Auto_mut: Mutating residue number 355 from chain A (leucine) into glutamic acid       (00:18:21)
[INFO]       Auto_mut: Mutating residue number 355 from chain A (leucine) into aspartic acid       (00:18:37)
[INFO]       Auto_mut: Mutating residue number 16 from chain A (leucine) into glutamic acid        (00:18:48)
[INFO]       Auto_mut: Mutating residue number 355 from chain A (leucine) into lysine              (00:21:21)
[INFO]       Auto_mut: Mutating residue number 355 from chain A (leucine) into arginine            (00:21:39)
[INFO]       Auto_mut: Mutating residue number 16 from chain A (leucine) into lysine               (00:21:43)
[INFO]       Auto_mut: Mutating residue number 16 from chain A (leucine) into aspartic acid        (00:24:25)
[INFO]       Auto_mut: Mutating residue number 310 from chain A (phenylalanine) into glutamic acid 
                       Mutating residue number 310 from chain A (phenylalanine) into glutamic acid (00:24:43)
[INFO]       Auto_mut: Mutating residue number 310 from chain A (phenylalanine) into aspartic acid 
                       Mutating residue number 310 from chain A (phenylalanine) into aspartic acid (00:24:58)
[INFO]       Auto_mut: Mutating residue number 16 from chain A (leucine) into arginine             (00:27:19)
[INFO]       Auto_mut: Mutating residue number 310 from chain A (phenylalanine) into lysine        (00:27:43)
[INFO]       Auto_mut: Mutating residue number 310 from chain A (phenylalanine) into arginine      (00:27:55)
[INFO]       Auto_mut: Effect of mutation residue number 18 from chain A (phenylalanine) into      
                       glutamic acid: Energy difference: 0.8222 kcal/mol, Difference in average    
                       score from the base case: -0.0123                                           (00:31:03)
[INFO]       Auto_mut: Effect of mutation residue number 18 from chain A (phenylalanine) into      
                       lysine: Energy difference: 0.4252 kcal/mol, Difference in average score     
                       from the base case: -0.0157                                                 (00:31:03)
[INFO]       Auto_mut: Effect of mutation residue number 18 from chain A (phenylalanine) into      
                       aspartic acid: Energy difference: 1.2548 kcal/mol, Difference in average    
                       score from the base case: -0.0153                                           (00:31:03)
[INFO]       Auto_mut: Effect of mutation residue number 18 from chain A (phenylalanine) into      
                       arginine: Energy difference: 0.0322 kcal/mol, Difference in average score   
                       from the base case: -0.0122                                                 (00:31:03)
[INFO]       Auto_mut: Effect of mutation residue number 354 from chain A (phenylalanine) into     
                       glutamic acid: Energy difference: -0.1416 kcal/mol, Difference in average   
                       score from the base case: -0.0134                                           (00:31:03)
[INFO]       Auto_mut: Effect of mutation residue number 354 from chain A (phenylalanine) into     
                       lysine: Energy difference: 0.1333 kcal/mol, Difference in average score     
                       from the base case: -0.0132                                                 (00:31:03)
[INFO]       Auto_mut: Effect of mutation residue number 354 from chain A (phenylalanine) into     
                       aspartic acid: Energy difference: 0.6764 kcal/mol, Difference in average    
                       score from the base case: -0.0131                                           (00:31:03)
[INFO]       Auto_mut: Effect of mutation residue number 354 from chain A (phenylalanine) into     
                       arginine: Energy difference: 0.2804 kcal/mol, Difference in average score   
                       from the base case: -0.0154                                                 (00:31:03)
[INFO]       Auto_mut: Effect of mutation residue number 17 from chain A (tyrosine) into glutamic  
                       acid: Energy difference: 0.4306 kcal/mol, Difference in average score from  
                       the base case: -0.0073                                                      (00:31:03)
[INFO]       Auto_mut: Effect of mutation residue number 17 from chain A (tyrosine) into lysine:   
                       Energy difference: 0.2083 kcal/mol, Difference in average score from the    
                       base case: -0.0059                                                          (00:31:03)
[INFO]       Auto_mut: Effect of mutation residue number 17 from chain A (tyrosine) into aspartic  
                       acid: Energy difference: 0.0126 kcal/mol, Difference in average score from  
                       the base case: -0.0056                                                      (00:31:03)
[INFO]       Auto_mut: Effect of mutation residue number 17 from chain A (tyrosine) into arginine: 
                       Energy difference: -0.1411 kcal/mol, Difference in average score from the   
                       base case: -0.0099                                                          (00:31:03)
[INFO]       Auto_mut: Effect of mutation residue number 355 from chain A (leucine) into glutamic  
                       acid: Energy difference: 0.3438 kcal/mol, Difference in average score from  
                       the base case: -0.0087                                                      (00:31:03)
[INFO]       Auto_mut: Effect of mutation residue number 355 from chain A (leucine) into lysine:   
                       Energy difference: -0.1308 kcal/mol, Difference in average score from the   
                       base case: -0.0070                                                          (00:31:03)
[INFO]       Auto_mut: Effect of mutation residue number 355 from chain A (leucine) into aspartic  
                       acid: Energy difference: 0.3283 kcal/mol, Difference in average score from  
                       the base case: -0.0088                                                      (00:31:03)
[INFO]       Auto_mut: Effect of mutation residue number 355 from chain A (leucine) into arginine: 
                       Energy difference: -0.3649 kcal/mol, Difference in average score from the   
                       base case: -0.0057                                                          (00:31:03)
[INFO]       Auto_mut: Effect of mutation residue number 16 from chain A (leucine) into glutamic   
                       acid: Energy difference: 0.0709 kcal/mol, Difference in average score from  
                       the base case: -0.0160                                                      (00:31:03)
[INFO]       Auto_mut: Effect of mutation residue number 16 from chain A (leucine) into lysine:    
                       Energy difference: -0.2051 kcal/mol, Difference in average score from the   
                       base case: -0.0152                                                          (00:31:03)
[INFO]       Auto_mut: Effect of mutation residue number 16 from chain A (leucine) into aspartic   
                       acid: Energy difference: 0.4297 kcal/mol, Difference in average score from  
                       the base case: -0.0120                                                      (00:31:03)
[INFO]       Auto_mut: Effect of mutation residue number 16 from chain A (leucine) into arginine:  
                       Energy difference: -0.4647 kcal/mol, Difference in average score from the   
                       base case: -0.0138                                                          (00:31:03)
[INFO]       Auto_mut: Effect of mutation residue number 310 from chain A (phenylalanine) into     
                       glutamic acid: Energy difference: 0.2347 kcal/mol, Difference in average    
                       score from the base case: -0.0205                                           (00:31:03)
[INFO]       Auto_mut: Effect of mutation residue number 310 from chain A (phenylalanine) into     
                       lysine: Energy difference: 0.4380 kcal/mol, Difference in average score     
                       from the base case: -0.0177                                                 (00:31:03)
[INFO]       Auto_mut: Effect of mutation residue number 310 from chain A (phenylalanine) into     
                       aspartic acid: Energy difference: 0.2582 kcal/mol, Difference in average    
                       score from the base case: -0.0198                                           (00:31:03)
[INFO]       Auto_mut: Effect of mutation residue number 310 from chain A (phenylalanine) into     
                       arginine: Energy difference: -1.1081 kcal/mol, Difference in average score  
                       from the base case: -0.0213                                                 (00:31:03)
[INFO]       Main:     Simulation completed successfully.                                          (00:31:10)
Show buried residues
Minimal score value
-3.7976
Maximal score value
1.9914
Average score
-0.8429
Total score value
-359.0966
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 0.7691
2 G A -0.1870
3 S A -0.7126
4 S A -1.2489
5 H A -2.0754
6 H A -2.4293
7 H A -2.6413
8 H A -2.6653
9 H A -2.4413
10 H A -2.1102
11 S A -1.6100
12 S A -1.6324
13 G A -1.8093
14 E A -2.1439
15 N A -0.9475
16 L A 1.3512
17 Y A 1.8804
18 F A 1.9914
19 Q A 0.3562
20 G A -0.0350
21 A A 0.4299
22 M A 1.0622
23 A A 0.2804
24 V A 0.6675
25 E A -1.9608
26 R A -3.4359
27 N A -2.9327
28 S A -1.9041
29 G A -1.7719
30 D A -2.1635
31 L A -0.0822
32 Q A -1.5421
33 L A -0.4026
34 P A -1.1826
35 Q A -1.5166
36 E A -2.0036
37 I A 0.0000
38 A A -0.3292
39 M A 0.0000
40 L A 0.0000
41 V A -0.3593
42 P A 0.0000
43 N A -2.1482
44 K A -2.1868
45 T A 0.0000
46 Q A -1.7052
47 V A 0.0000
48 V A -1.5420
49 P A -1.9276
50 K A -2.1262
51 S A -1.5950
52 G A -1.6917
53 G A -2.0591
54 E A -2.6430
55 G A -2.1612
56 K A -2.1340
57 V A -0.9835
58 K A 0.0000
59 D A -1.3644
60 I A 0.0000
61 F A 0.0000
62 A A -0.0313
63 S A 0.0371
64 P A 0.0000
65 A A 0.0000
66 L A 0.0000
67 V A 0.0000
68 R A -1.0730
69 A A 0.0000
70 G A -1.3905
71 G A -1.2033
72 V A 0.0000
73 M A 0.0000
74 I A 0.0000
75 A A 0.0000
76 F A 0.0000
77 V A 0.0000
78 E A 0.0000
79 G A 0.0000
80 R A -0.6337
81 T A -1.1568
82 K A -1.6692
83 N A -1.7127
84 K A -1.9737
85 L A -0.7747
86 F A 0.0000
87 P A -1.2663
88 E A -1.5262
89 V A 0.2227
90 I A 0.6335
91 D A -1.5659
92 L A 0.0000
93 S A 0.0000
94 S A 0.0000
95 S A 0.0000
96 D A 0.0000
97 I A 0.0000
98 V A 0.0000
99 A A 0.0000
100 G A 0.0000
101 Y A 0.0000
102 I A 0.0000
103 K A -1.1430
104 A A -1.0296
105 P A -1.3253
106 E A -2.3274
107 T A -1.2524
108 W A -1.0947
109 Q A -1.3730
110 S A -1.1420
111 L A 0.0000
112 V A -0.5352
113 A A -0.6686
114 E A -1.1597
115 V A 0.0000
116 T A -0.8910
117 K A -1.6189
118 E A -1.7632
119 Y A -0.1357
120 W A -0.5999
121 Q A -0.8497
122 A A 0.0000
123 H A -0.9424
124 T A 0.0000
125 V A 0.0000
126 L A 0.0000
127 E A -1.2563
128 S A -0.9758
129 A A -1.1944
130 N A -2.3680
131 N A -2.5778
132 S A -2.2151
133 N A -2.3216
134 H A -1.8005
135 R A -2.4829
136 V A 0.0000
137 G A 0.0000
138 V A 0.0000
139 A A 0.0000
140 R A -0.2830
141 L A 0.0377
142 P A 0.0000
143 T A 0.0000
144 G A 0.0000
145 I A 0.0000
146 T A -1.0282
147 R A -1.8270
148 G A -1.6443
149 N A -1.9881
150 K A -2.3854
151 V A 0.0000
152 F A 0.0000
153 L A 0.0000
154 L A 0.0000
155 V A 0.0000
156 G A 0.0000
157 S A -0.5120
158 Y A -0.6440
159 E A -1.3939
160 E A -1.5167
161 R A -1.5886
162 R A -1.0273
163 E A -0.6836
164 I A 0.6754
165 D A -1.3713
166 D A -1.2861
167 Y A 0.6945
168 I A 0.5314
169 W A -0.3102
170 K A -1.3285
171 A A -1.0304
172 E A -1.0677
173 A A -0.6389
174 W A -0.7793
175 N A -1.2772
176 I A 0.0000
177 K A -0.9541
178 V A 0.0000
179 I A 0.0000
180 E A -1.4090
181 G A 0.0000
182 E A -2.4644
183 A A 0.0000
184 T A -1.7238
185 Q A -1.7797
186 S A -1.2941
187 T A -1.0163
188 E A -1.6374
189 V A 0.2878
190 Q A -1.1039
191 P A -1.2332
192 T A -0.6554
193 Q A -0.9863
194 P A 0.0000
195 I A 0.0000
196 N A -1.8456
197 W A -1.6292
198 S A -1.6226
199 E A -2.1220
200 P A -1.4008
201 K A -1.4859
202 P A -1.1124
203 L A 0.0000
204 F A -1.2330
205 Q A -2.0608
206 T A -1.5694
207 D A -2.5451
208 S A -2.2852
209 P A -2.2734
210 N A -3.1329
211 N A -3.0371
212 K A -2.9809
213 G A -2.9276
214 D A -3.7976
215 L A -2.9225
216 K A -3.1514
217 E A -1.8480
218 F A 0.0000
219 L A -0.3203
220 G A 0.0000
221 G A 0.0000
222 G A 0.0000
223 G A 0.0000
224 S A 0.1087
225 G A 0.0000
226 I A 0.3934
227 V A 0.2760
228 M A 0.0000
229 G A -1.5380
230 N A -1.7210
231 G A -1.1004
232 T A 0.0000
233 L A 0.0000
234 V A 0.0000
235 F A 0.0000
236 P A 0.0000
237 L A 0.0000
238 T A -0.5665
239 A A 0.0000
240 K A -2.3615
241 D A -3.2604
242 E A -3.6430
243 S A -2.5543
244 N A -3.0402
245 K A -2.1953
246 V A 0.0000
247 F A -0.2364
248 S A 0.0000
249 L A 0.0000
250 I A 0.0000
251 T A 0.0000
252 Y A -0.6039
253 S A 0.0000
254 T A -1.6128
255 D A -2.0739
256 D A -2.8596
257 G A 0.0000
258 Q A -2.7254
259 K A -3.0266
260 W A -1.9247
261 E A -1.6858
262 I A -1.0474
263 P A 0.0000
264 G A -1.6581
265 G A -0.8787
266 V A 0.4046
267 S A 0.0000
268 S A -0.0836
269 V A 0.4680
270 A A -0.9712
271 C A 0.0000
272 R A -1.7086
273 S A -0.8535
274 P A 0.0000
275 R A -0.3186
276 V A 0.0000
277 T A 0.0000
278 E A -0.8645
279 W A -1.3850
280 E A -2.6813
281 E A -3.1204
282 G A -2.3567
283 T A 0.0000
284 L A 0.0000
285 L A 0.0000
286 M A 0.0000
287 V A 0.0000
288 T A 0.0000
289 Y A -1.4581
290 C A 0.0000
291 E A -3.2422
292 D A -3.1772
293 G A 0.0000
294 R A 0.0000
295 K A -0.8592
296 V A 0.0000
297 F A 0.0000
298 E A -0.9781
299 S A 0.0000
300 R A -2.9170
301 D A -2.0693
302 M A -1.2111
303 G A 0.0000
304 K A -2.1795
305 T A -1.3629
306 W A -0.9840
307 T A -0.6164
308 E A -0.7868
309 A A 0.0762
310 F A 1.3086
311 G A 0.0600
312 T A -0.3132
313 L A 0.0000
314 P A -0.4419
315 G A -0.0461
316 V A 0.0000
317 W A 0.0825
318 L A -0.7651
319 K A -2.3088
320 S A -2.4000
321 G A -1.7595
322 P A -1.4041
323 E A -2.1763
324 L A -1.3749
325 P A -1.0457
326 E A -1.6030
327 V A 0.5915
328 S A 0.0000
329 L A 0.0000
330 R A -0.1252
331 V A 0.0000
332 D A 0.0000
333 A A 0.0000
334 L A 0.0000
335 I A 0.2788
336 T A -0.0590
337 A A 0.0000
338 T A -1.7400
339 I A -2.0024
340 E A -2.7868
341 G A -2.4135
342 R A -3.0596
343 K A -2.3949
344 V A 0.0000
345 M A 0.0000
346 L A 0.0000
347 Y A 0.0000
348 T A 0.0000
349 Q A 0.0000
350 K A 0.0000
351 V A 0.2139
352 R A -0.1160
353 H A 0.2716
354 F A 1.9522
355 L A 1.5050
356 E A -0.6323
357 V A 0.5530
358 D A -1.6099
359 E A -1.3193
360 P A -0.9731
361 N A -0.4931
362 A A 0.0000
363 L A 0.0000
364 H A 0.0000
365 L A 0.0000
366 W A 0.1303
367 V A 0.0000
368 T A 0.0000
369 D A -2.0564
370 N A -2.1924
371 N A -2.7064
372 R A -2.5785
373 T A -1.1447
374 F A 0.2725
375 H A -0.1987
376 L A -0.2958
377 G A -0.3221
378 P A 0.0018
379 F A 0.0000
380 S A 0.0000
381 V A 0.3156
382 D A 0.0000
383 C A -0.7077
384 A A -1.1531
385 E A -2.5512
386 N A -2.0378
387 K A -1.5548
388 T A 0.0000
389 F A 0.1084
390 A A 0.2298
391 N A 0.0000
392 T A 0.0000
393 L A 0.0000
394 L A 0.0366
395 Y A -0.4654
396 S A -1.3950
397 D A -2.8958
398 D A -2.7707
399 A A -1.7264
400 L A 0.0000
401 H A 0.0000
402 L A 0.0000
403 L A 0.0000
404 Q A 0.0000
405 A A 0.0000
406 K A -1.0974
407 G A 0.0000
408 D A -2.7416
409 H A -2.7115
410 E A -3.0044
411 S A -2.1071
412 T A 0.0000
413 A A -0.3350
414 V A 0.0000
415 S A -0.4477
416 L A 0.0000
417 A A 0.0000
418 R A -1.1520
419 L A 0.0000
420 T A -1.5778
421 E A -2.4509
422 E A -1.4783
423 L A -1.1989
424 N A -1.7629
425 T A -0.9083
426 I A -0.3157
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
FR310A -1.1081 -0.0213 View CSV PDB
LR16A -0.4647 -0.0138 View CSV PDB
LK16A -0.2051 -0.0152 View CSV PDB
FE354A -0.1416 -0.0134 View CSV PDB
YR17A -0.1411 -0.0099 View CSV PDB
LR355A -0.3649 -0.0057 View CSV PDB
LK355A -0.1308 -0.007 View CSV PDB
YD17A 0.0126 -0.0056 View CSV PDB
FR18A 0.0322 -0.0122 View CSV PDB
FK354A 0.1333 -0.0132 View CSV PDB
FE310A 0.2347 -0.0205 View CSV PDB
FK18A 0.4252 -0.0157 View CSV PDB
 
Laboratory of Theory of Biopolymers 2018