Project name: 7X98_2

Status: done

Started: 2026-01-14 09:39:18
Settings
Chain sequence(s) A: MNYEAYFRRQLDGLHREGRYRVFADLERHAGSFPRATHHRPEGAGDVTVWCSNDYLGMGQHPAVLTAMHEALDSCGAGAGGTRNIAGTNHYHVLLEQELAALHGKESALLFTSGYVSNWASLSTLASRMPGCVILSDELNHASMIEGIRHSRSETRIFAHNDPRDLERKLADLDPHAPKLVAFESVYSMDGDIAPIAEICDVADAHNAMTYLDEVHGVGLYGPNGGGIADREGISHRLTIIEGTLAAFGVVGGYIAGSSAVCDFVRSFASGFIFSTSPPPAVAAGALASIRHLRASSAERERHQDRVARLRARLDQAGVAHMPNPSHIVPVMVGDAALCKQISDELISRYGIYVQPINYPTVPRGTERLRITPSPQHTDADIEHLVQALSEIWTRVGLA
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                                          (00:05:22)
[INFO]       Auto_mut: Residue number 22 from chain A and a score of 2.278 (valine) selected for   
                       automated muatation                                                         (00:05:26)
[INFO]       Auto_mut: Residue number 23 from chain A and a score of 2.187 omitted from automated  
                       muatation (excluded by the user).                                           (00:05:26)
[INFO]       Auto_mut: Residue number 275 from chain A and a score of 1.963 omitted from automated 
                       muatation (excluded by the user).                                           (00:05:26)
[INFO]       Auto_mut: Residue number 85 from chain A and a score of 1.498 omitted from automated  
                       muatation (excluded by the user).                                           (00:05:26)
[INFO]       Auto_mut: Residue number 93 from chain A and a score of 1.381 (valine) selected for   
                       automated muatation                                                         (00:05:26)
[INFO]       Auto_mut: Residue number 252 from chain A and a score of 1.057 (valine) selected for  
                       automated muatation                                                         (00:05:26)
[INFO]       Auto_mut: Residue number 274 from chain A and a score of 1.020 omitted from automated 
                       muatation (excluded by the user).                                           (00:05:26)
[INFO]       Auto_mut: Residue number 94 from chain A and a score of 0.993 (leucine) selected for  
                       automated muatation                                                         (00:05:26)
[INFO]       Auto_mut: Residue number 3 from chain A and a score of 0.984 (tyrosine) selected for  
                       automated muatation                                                         (00:05:26)
[INFO]       Auto_mut: Residue number 1 from chain A and a score of 0.944 omitted from automated   
                       muatation (excluded by the user).                                           (00:05:26)
[INFO]       Auto_mut: Residue number 251 from chain A and a score of 0.721 (valine) selected for  
                       automated muatation                                                         (00:05:26)
[INFO]       Auto_mut: Mutating residue number 22 from chain A (valine) into glutamic acid         (00:05:26)
[INFO]       Auto_mut: Mutating residue number 22 from chain A (valine) into aspartic acid         (00:05:26)
[INFO]       Auto_mut: Mutating residue number 93 from chain A (valine) into glutamic acid         (00:05:26)
[INFO]       Auto_mut: Mutating residue number 22 from chain A (valine) into lysine                (00:08:34)
[INFO]       Auto_mut: Mutating residue number 22 from chain A (valine) into arginine              (00:08:45)
[INFO]       Auto_mut: Mutating residue number 93 from chain A (valine) into lysine                (00:09:03)
[INFO]       Auto_mut: Mutating residue number 93 from chain A (valine) into aspartic acid         (00:11:52)
[INFO]       Auto_mut: Mutating residue number 252 from chain A (valine) into glutamic acid        (00:12:22)
[INFO]       Auto_mut: Mutating residue number 252 from chain A (valine) into aspartic acid        (00:12:39)
[INFO]       Auto_mut: Mutating residue number 93 from chain A (valine) into arginine              (00:15:01)
[INFO]       Auto_mut: Mutating residue number 252 from chain A (valine) into lysine               (00:15:34)
[INFO]       Auto_mut: Mutating residue number 252 from chain A (valine) into arginine             (00:15:54)
[INFO]       Auto_mut: Mutating residue number 94 from chain A (leucine) into glutamic acid        (00:18:31)
[INFO]       Auto_mut: Mutating residue number 94 from chain A (leucine) into aspartic acid        (00:18:56)
[INFO]       Auto_mut: Mutating residue number 3 from chain A (tyrosine) into glutamic acid        (00:19:13)
[INFO]       Auto_mut: Mutating residue number 94 from chain A (leucine) into arginine             (00:22:00)
[INFO]       Auto_mut: Mutating residue number 94 from chain A (leucine) into lysine               (00:22:08)
[INFO]       Auto_mut: Mutating residue number 3 from chain A (tyrosine) into lysine               (00:22:32)
[INFO]       Auto_mut: Mutating residue number 3 from chain A (tyrosine) into aspartic acid        (00:25:13)
[INFO]       Auto_mut: Mutating residue number 251 from chain A (valine) into glutamic acid        (00:25:19)
[INFO]       Auto_mut: Mutating residue number 251 from chain A (valine) into aspartic acid        (00:25:32)
[INFO]       Auto_mut: Mutating residue number 3 from chain A (tyrosine) into arginine             (00:28:15)
[INFO]       Auto_mut: Mutating residue number 251 from chain A (valine) into lysine               (00:28:20)
[INFO]       Auto_mut: Mutating residue number 251 from chain A (valine) into arginine             (00:28:40)
[INFO]       Auto_mut: Effect of mutation residue number 22 from chain A (valine) into glutamic    
                       acid: Energy difference: -0.4011 kcal/mol, Difference in average score from 
                       the base case: -0.0068                                                      (00:31:49)
[INFO]       Auto_mut: Effect of mutation residue number 22 from chain A (valine) into lysine:     
                       Energy difference: -0.5109 kcal/mol, Difference in average score from the   
                       base case: -0.0220                                                          (00:31:49)
[INFO]       Auto_mut: Effect of mutation residue number 22 from chain A (valine) into aspartic    
                       acid: Energy difference: -0.4338 kcal/mol, Difference in average score from 
                       the base case: -0.0027                                                      (00:31:49)
[INFO]       Auto_mut: Effect of mutation residue number 22 from chain A (valine) into arginine:   
                       Energy difference: -0.4922 kcal/mol, Difference in average score from the   
                       base case: -0.0219                                                          (00:31:49)
[INFO]       Auto_mut: Effect of mutation residue number 93 from chain A (valine) into glutamic    
                       acid: Energy difference: -0.4391 kcal/mol, Difference in average score from 
                       the base case: -0.0302                                                      (00:31:49)
[INFO]       Auto_mut: Effect of mutation residue number 93 from chain A (valine) into lysine:     
                       Energy difference: -0.5185 kcal/mol, Difference in average score from the   
                       base case: 0.0001                                                           (00:31:49)
[INFO]       Auto_mut: Effect of mutation residue number 93 from chain A (valine) into aspartic    
                       acid: Energy difference: 0.1333 kcal/mol, Difference in average score from  
                       the base case: -0.0239                                                      (00:31:49)
[INFO]       Auto_mut: Effect of mutation residue number 93 from chain A (valine) into arginine:   
                       Energy difference: -0.3474 kcal/mol, Difference in average score from the   
                       base case: -0.0332                                                          (00:31:49)
[INFO]       Auto_mut: Effect of mutation residue number 252 from chain A (valine) into glutamic   
                       acid: Energy difference: -0.0935 kcal/mol, Difference in average score from 
                       the base case: -0.0186                                                      (00:31:49)
[INFO]       Auto_mut: Effect of mutation residue number 252 from chain A (valine) into lysine:    
                       Energy difference: -0.9187 kcal/mol, Difference in average score from the   
                       base case: 0.0073                                                           (00:31:49)
[INFO]       Auto_mut: Effect of mutation residue number 252 from chain A (valine) into aspartic   
                       acid: Energy difference: -0.5075 kcal/mol, Difference in average score from 
                       the base case: -0.0179                                                      (00:31:49)
[INFO]       Auto_mut: Effect of mutation residue number 252 from chain A (valine) into arginine:  
                       Energy difference: -1.4535 kcal/mol, Difference in average score from the   
                       base case: -0.0116                                                          (00:31:49)
[INFO]       Auto_mut: Effect of mutation residue number 94 from chain A (leucine) into glutamic   
                       acid: Energy difference: 0.8634 kcal/mol, Difference in average score from  
                       the base case: -0.0172                                                      (00:31:49)
[INFO]       Auto_mut: Effect of mutation residue number 94 from chain A (leucine) into lysine:    
                       Energy difference: 0.6706 kcal/mol, Difference in average score from the    
                       base case: 0.0063                                                           (00:31:49)
[INFO]       Auto_mut: Effect of mutation residue number 94 from chain A (leucine) into aspartic   
                       acid: Energy difference: 1.3302 kcal/mol, Difference in average score from  
                       the base case: -0.0145                                                      (00:31:49)
[INFO]       Auto_mut: Effect of mutation residue number 94 from chain A (leucine) into arginine:  
                       Energy difference: 0.6252 kcal/mol, Difference in average score from the    
                       base case: -0.0251                                                          (00:31:49)
[INFO]       Auto_mut: Effect of mutation residue number 3 from chain A (tyrosine) into glutamic   
                       acid: Energy difference: -0.1878 kcal/mol, Difference in average score from 
                       the base case: -0.0460                                                      (00:31:49)
[INFO]       Auto_mut: Effect of mutation residue number 3 from chain A (tyrosine) into lysine:    
                       Energy difference: 0.1452 kcal/mol, Difference in average score from the    
                       base case: -0.0132                                                          (00:31:49)
[INFO]       Auto_mut: Effect of mutation residue number 3 from chain A (tyrosine) into aspartic   
                       acid: Energy difference: 0.5595 kcal/mol, Difference in average score from  
                       the base case: -0.0260                                                      (00:31:49)
[INFO]       Auto_mut: Effect of mutation residue number 3 from chain A (tyrosine) into arginine:  
                       Energy difference: 0.1896 kcal/mol, Difference in average score from the    
                       base case: -0.0477                                                          (00:31:49)
[INFO]       Auto_mut: Effect of mutation residue number 251 from chain A (valine) into glutamic   
                       acid: Energy difference: 3.2862 kcal/mol, Difference in average score from  
                       the base case: -0.0043                                                      (00:31:49)
[INFO]       Auto_mut: Effect of mutation residue number 251 from chain A (valine) into lysine:    
                       Energy difference: 2.0552 kcal/mol, Difference in average score from the    
                       base case: -0.0075                                                          (00:31:49)
[INFO]       Auto_mut: Effect of mutation residue number 251 from chain A (valine) into aspartic   
                       acid: Energy difference: 3.3119 kcal/mol, Difference in average score from  
                       the base case: -0.0027                                                      (00:31:50)
[INFO]       Auto_mut: Effect of mutation residue number 251 from chain A (valine) into arginine:  
                       Energy difference: 1.7021 kcal/mol, Difference in average score from the    
                       base case: -0.0058                                                          (00:31:50)
[INFO]       Main:     Simulation completed successfully.                                          (00:31:59)
Show buried residues
Minimal score value
-3.4297
Maximal score value
2.2783
Average score
-0.6674
Total score value
-266.302
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 0.9440
2 N A 0.2571
3 Y A 0.9837
4 E A -0.2663
5 A A -0.4057
6 Y A 0.3304
7 F A 0.2247
8 R A -2.0087
9 R A -2.6302
10 Q A -1.9560
11 L A -1.1843
12 D A -2.9849
13 G A -2.6071
14 L A -2.0999
15 H A -2.8556
16 R A -3.4297
17 E A -3.2049
18 G A -2.3534
19 R A -1.1395
20 Y A -0.5187
21 R A 0.5835
22 V A 2.2783
23 F A 2.1872
24 A A 0.1223
25 D A -1.5971
26 L A -1.8635
27 E A -2.8186
28 R A -2.0909
29 H A -1.5596
30 A A -0.9236
31 G A -0.8347
32 S A -0.7394
33 F A -0.5953
34 P A 0.0000
35 R A -1.6149
36 A A 0.0000
37 T A -2.1897
38 H A 0.0000
39 H A -2.3845
40 R A -2.1415
41 P A -1.6581
42 E A -2.3961
43 G A -1.6205
44 A A -1.4819
45 G A -1.4849
46 D A -2.3446
47 V A 0.0000
48 T A 0.0000
49 V A 0.0000
50 W A 0.0000
51 C A -0.2226
52 S A -0.4958
53 N A -0.9519
54 D A -0.6080
55 Y A 0.0000
56 L A 0.0000
57 G A 0.0000
58 M A 0.0000
59 G A -0.2253
60 Q A -0.5293
61 H A -0.4009
62 P A -0.2804
63 A A -0.2554
64 V A 0.0000
65 L A -0.1592
66 T A -0.6826
67 A A -0.6104
68 M A -0.7249
69 H A -1.8613
70 E A -2.5242
71 A A 0.0000
72 L A -0.9004
73 D A -2.2463
74 S A -1.3158
75 C A -0.6194
76 G A -0.7202
77 A A -0.2165
78 G A -0.3402
79 A A -0.2849
80 G A -0.3728
81 G A 0.1674
82 T A 0.5188
83 R A -0.2169
84 N A -0.2817
85 I A 1.4983
86 A A 0.4847
87 G A 0.0000
88 T A -0.1003
89 N A -0.2095
90 H A -0.0789
91 Y A 0.4010
92 H A 0.0000
93 V A 1.3808
94 L A 0.9932
95 L A 0.0000
96 E A -0.0854
97 Q A -0.9333
98 E A -0.8648
99 L A 0.0000
100 A A 0.0000
101 A A -1.0714
102 L A 0.0000
103 H A 0.0000
104 G A -1.2651
105 K A -1.7074
106 E A -2.2788
107 S A -1.6185
108 A A 0.0000
109 L A 0.0000
110 L A 0.0000
111 F A 0.0000
112 T A 0.2398
113 S A 0.5107
114 G A 0.6022
115 Y A 0.6857
116 V A 0.4954
117 S A 0.0000
118 N A 0.0000
119 W A -0.1564
120 A A 0.0000
121 S A 0.0000
122 L A 0.0000
123 S A 0.0000
124 T A 0.0000
125 L A 0.0000
126 A A 0.0000
127 S A -1.5848
128 R A -1.5916
129 M A -0.9345
130 P A -0.9082
131 G A -1.4872
132 C A 0.0000
133 V A 0.0000
134 I A 0.0000
135 L A 0.0000
136 S A 0.0000
137 D A 0.0000
138 E A -1.1269
139 L A 0.1647
140 N A 0.0000
141 H A -0.6511
142 A A -0.2336
143 S A 0.0000
144 M A 0.0000
145 I A -0.9202
146 E A -1.6983
147 G A 0.0000
148 I A 0.0000
149 R A -3.1993
150 H A -2.3065
151 S A 0.0000
152 R A -3.0788
153 S A -2.6532
154 E A -2.6982
155 T A -1.4913
156 R A -0.7404
157 I A 0.1960
158 F A 0.0000
159 A A -0.6801
160 H A -0.5869
161 N A -0.9515
162 D A -1.5379
163 P A -2.2427
164 R A -2.9514
165 D A 0.0000
166 L A 0.0000
167 E A -2.9119
168 R A -3.2141
169 K A -2.0824
170 L A 0.0000
171 A A -2.0392
172 D A -2.6614
173 L A -2.0123
174 D A -2.5631
175 P A -2.0106
176 H A -1.8895
177 A A -1.3865
178 P A -0.8710
179 K A 0.0000
180 L A 0.0000
181 V A 0.0000
182 A A 0.0000
183 F A 0.0000
184 E A 0.0000
185 S A 0.0000
186 V A 0.0000
187 Y A 0.0000
188 S A -0.2026
189 M A -0.0337
190 D A -0.8199
191 G A 0.0000
192 D A -0.4822
193 I A 0.0777
194 A A 0.0000
195 P A -0.5551
196 I A 0.0000
197 A A -1.5767
198 E A -2.6600
199 I A 0.0000
200 C A 0.0000
201 D A -3.0178
202 V A -2.3099
203 A A 0.0000
204 D A -2.9914
205 A A -1.7437
206 H A -1.7734
207 N A -2.0841
208 A A -1.0529
209 M A -0.4957
210 T A 0.0000
211 Y A 0.0000
212 L A 0.0000
213 D A 0.0000
214 E A 0.0000
215 V A 0.2334
216 H A -0.0191
217 G A 0.0000
218 V A 0.0000
219 G A 0.0000
220 L A 0.0000
221 Y A -0.9775
222 G A -1.7272
223 P A -1.3343
224 N A -1.2764
225 G A 0.0000
226 G A 0.0000
227 G A 0.0000
228 I A 0.0000
229 A A 0.0000
230 D A -2.0967
231 R A -3.0437
232 E A -2.9535
233 G A -2.1479
234 I A -1.4228
235 S A -1.4286
236 H A -1.3930
237 R A -1.3594
238 L A 0.0000
239 T A -0.2735
240 I A 0.0000
241 I A 0.0000
242 E A 0.0000
243 G A 0.0000
244 T A 0.3900
245 L A 0.0000
246 A A 0.3970
248 A A 0.0000
249 F A 0.0000
250 G A -0.0282
251 V A 0.7205
252 V A 1.0566
253 G A 0.0000
254 G A 0.0000
255 Y A 0.0000
256 I A 0.0000
257 A A 0.0000
258 G A 0.0000
259 S A -1.0064
260 S A -1.0279
261 A A -0.6152
262 V A -0.4578
263 C A 0.0000
264 D A -1.2003
265 F A -0.3374
266 V A 0.0000
267 R A -1.3758
268 S A -0.3649
269 F A 0.7166
270 A A 0.0000
271 S A 0.6216
272 G A 0.5377
273 F A 0.0000
274 I A 1.0195
275 F A 1.9626
276 S A 0.6437
277 T A 0.2086
278 S A 0.0000
279 P A 0.0000
280 P A -0.1043
281 P A 0.0000
282 A A 0.0000
283 V A 0.6202
284 A A 0.0000
285 A A 0.0000
286 G A 0.0000
287 A A 0.0000
288 L A 0.0000
289 A A -0.6661
290 S A 0.0000
291 I A 0.0000
292 R A -2.2185
293 H A -1.3084
294 L A 0.0000
295 R A -1.4891
296 A A -0.8890
297 S A -0.8701
298 S A -1.0396
299 A A -1.0913
300 E A -1.5920
301 R A 0.0000
302 E A -3.0609
303 R A -2.8650
304 H A 0.0000
305 Q A -2.5749
306 D A -2.7033
307 R A 0.0000
308 V A 0.0000
309 A A -1.1877
310 R A -1.8810
311 L A 0.0000
312 R A -1.3173
313 A A -1.5444
314 R A -2.1448
315 L A 0.0000
316 D A -2.7206
317 Q A -2.3784
318 A A -1.7279
319 G A -1.4443
320 V A 0.0000
321 A A -0.5964
322 H A -0.5348
323 M A -0.2019
324 P A -0.5393
325 N A -0.5854
326 P A -0.4505
327 S A 0.0000
328 H A 0.0000
329 I A 0.0000
330 V A 0.0000
331 P A 0.0000
332 V A 0.0000
333 M A 0.0729
334 V A 0.0000
335 G A -1.1767
336 D A -2.2384
337 A A -1.6758
338 A A -1.5334
339 L A -0.8677
340 C A 0.0000
341 K A -2.1245
342 Q A -1.7330
343 I A 0.0000
344 S A 0.0000
345 D A -2.6245
346 E A -1.9027
347 L A 0.0000
348 I A -1.2296
349 S A -1.4746
350 R A -2.1263
351 Y A -1.1689
352 G A -1.1951
353 I A 0.0000
354 Y A 0.0000
355 V A 0.0000
356 Q A -0.5919
357 P A -0.8784
358 I A -0.3732
359 N A -0.9747
360 Y A -0.7579
361 P A -0.3535
362 T A -0.1790
363 V A 0.0000
364 P A -1.0820
365 R A -2.3008
366 G A -1.8141
367 T A -1.1765
368 E A 0.0000
369 R A 0.0000
370 L A 0.0000
371 R A 0.0000
372 I A 0.0000
373 T A 0.0000
374 P A 0.0000
375 S A 0.0000
376 P A -1.2453
377 Q A -0.6479
378 H A 0.0000
379 T A -0.8498
380 D A -1.4512
381 A A -0.8773
382 D A 0.0000
383 I A 0.0000
384 E A -1.9397
385 H A -1.5252
386 L A 0.0000
387 V A 0.0000
388 Q A -1.8586
389 A A 0.0000
390 L A 0.0000
391 S A -1.1627
392 E A -1.3060
393 I A 0.0000
394 W A 0.0000
395 T A -0.9620
396 R A -1.6618
397 V A -0.5350
398 G A -0.4944
399 L A 0.1513
400 A A -0.2199
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
YE3A -0.1878 -0.046 View CSV PDB
VE93A -0.4391 -0.0302 View CSV PDB
VR93A -0.3474 -0.0332 View CSV PDB
VR252A -1.4535 -0.0116 View CSV PDB
VK22A -0.5109 -0.022 View CSV PDB
VR22A -0.4922 -0.0219 View CSV PDB
VD252A -0.5075 -0.0179 View CSV PDB
YR3A 0.1896 -0.0477 View CSV PDB
LR94A 0.6252 -0.0251 View CSV PDB
LE94A 0.8634 -0.0172 View CSV PDB
VK251A 2.0552 -0.0075 View CSV PDB
VR251A 1.7021 -0.0058 View CSV PDB
 
Laboratory of Theory of Biopolymers 2018