Project name: Evolutionary conserved mutations

Status: done

Started: 2025-03-17 04:43:02
Chain sequence(s) A: DILPCVPFSVAKSVKSLYLGRMFSGTPVIRLRFKRLQPTRLVAEFDFRTFDPEGILLFAGGHQDSTWIVLALRAGRLELQLRYNGVGRVTSSGPVINHGMWQTISVEELARNLVIKVNRDAVMKIAVAGDLFQPERGLYHLNLTVGGIPFHEKDLVQPINPRLDGCMRSWNWLNGEDTTIQETVKVNTRMQCFSVTERGSFYPGSGFAFYSLDYMRTPLDVGTESTWEVEVVAHIRPAADTGVLFALWAPDLRAVPLSVALVDYHSTKKLKKQLVVLAVEHTALALMEIKVCDGQEHVVTVSLRDGEATLEVDGTRGQSEVSAAQLQERLAVLERHLRSPVLTFAGGLPDVPVTSAPVTAFYRGCMTLEVNRRLLDLDEAAYKHSDITAHSCPPVEPAAA
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations No
alphaCutter usage No
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 minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:52)
[INFO]       AutoMutEv:Residue number 353 from chain A and a score of 1.340 (valine) selected for  
                       automated mutation                                                          (00:03:54)
[INFO]       AutoMutEv:Residue number 3 from chain A and a score of 1.253 (leucine) selected for   
                       automated mutation                                                          (00:03:54)
[INFO]       AutoMutEv:Residue number 10 from chain A and a score of 1.116 (valine) selected for   
                       automated mutation                                                          (00:03:54)
[INFO]       AutoMutEv:Residue number 100 from chain A and a score of 0.952 (methionine) selected  
                       for automated mutation                                                      (00:03:54)
[INFO]       AutoMutEv:Residue number 195 from chain A and a score of 0.898 (valine) selected for  
                       automated mutation                                                          (00:03:54)
[INFO]       AutoMutEv:Residue number 86 from chain A and a score of 0.866 (valine) selected for   
                       automated mutation                                                          (00:03:54)
[INFO]       AutoMutEv:Mutating residue number 353 from chain A (valine) into threonine            (00:03:54)
[INFO]       AutoMutEv:Mutating residue number 353 from chain A (valine) into methionine           (00:03:54)
[INFO]       AutoMutEv:Mutating residue number 10 from chain A (valine) into threonine             (00:03:54)
[INFO]       AutoMutEv:Mutating residue number 10 from chain A (valine) into alanine               (00:04:01)
[INFO]       AutoMutEv:Mutating residue number 353 from chain A (valine) into alanine              (00:04:01)
[INFO]       AutoMutEv:Mutating residue number 3 from chain A (leucine) into methionine            (00:04:02)
[INFO]       AutoMutEv:Mutating residue number 10 from chain A (valine) into methionine            (00:04:08)
[INFO]       AutoMutEv:Mutating residue number 100 from chain A (methionine) into lysine           (00:04:08)
[INFO]       AutoMutEv:Mutating residue number 195 from chain A (valine) into alanine              (00:04:11)
[INFO]       AutoMutEv:Mutating residue number 100 from chain A (methionine) into arginine         (00:04:16)
[INFO]       AutoMutEv:Mutating residue number 195 from chain A (valine) into methionine           (00:04:18)
[INFO]       AutoMutEv:Mutating residue number 86 from chain A (valine) into threonine             (00:04:28)
[INFO]       AutoMutEv:Mutating residue number 195 from chain A (valine) into threonine            (00:04:28)
[INFO]       AutoMutEv:Mutating residue number 86 from chain A (valine) into methionine            (00:04:29)
[INFO]       AutoMutEv:Mutating residue number 86 from chain A (valine) into alanine               (00:04:35)
[INFO]       AutoMutEv:Effect of mutation residue number 353 from chain A (valine) into threonine: 
                       Energy difference: -0.0381 kcal/mol, Difference in average score from the   
                       base case: -0.0163                                                          (00:04:46)
[INFO]       AutoMutEv:Effect of mutation residue number 353 from chain A (valine) into alanine:   
                       Energy difference: -0.4850 kcal/mol, Difference in average score from the   
                       base case: -0.0150                                                          (00:04:46)
[INFO]       AutoMutEv:Effect of mutation residue number 353 from chain A (valine) into            
                       methionine: Energy difference: -0.0337 kcal/mol, Difference in average      
                       score from the base case: -0.0062                                           (00:04:46)
[INFO]       AutoMutEv:Effect of mutation residue number 3 from chain A (leucine) into methionine: 
                       Energy difference: 0.0158 kcal/mol, Difference in average score from the    
                       base case: -0.0029                                                          (00:04:46)
[INFO]       AutoMutEv:Effect of mutation residue number 10 from chain A (valine) into threonine:  
                       Energy difference: 0.2229 kcal/mol, Difference in average score from the    
                       base case: -0.0116                                                          (00:04:46)
[INFO]       AutoMutEv:Effect of mutation residue number 10 from chain A (valine) into alanine:    
                       Energy difference: -0.1953 kcal/mol, Difference in average score from the   
                       base case: -0.0100                                                          (00:04:46)
[INFO]       AutoMutEv:Effect of mutation residue number 10 from chain A (valine) into methionine: 
                       Energy difference: -0.9992 kcal/mol, Difference in average score from the   
                       base case: -0.0059                                                          (00:04:46)
[INFO]       AutoMutEv:Effect of mutation residue number 100 from chain A (methionine) into        
                       arginine: Energy difference: -0.4992 kcal/mol, Difference in average score  
                       from the base case: -0.0228                                                 (00:04:46)
[INFO]       AutoMutEv:Effect of mutation residue number 100 from chain A (methionine) into        
                       lysine: Energy difference: -0.4677 kcal/mol, Difference in average score    
                       from the base case: -0.0221                                                 (00:04:46)
[INFO]       AutoMutEv:Effect of mutation residue number 195 from chain A (valine) into threonine: 
                       Energy difference: 0.2338 kcal/mol, Difference in average score from the    
                       base case: -0.0089                                                          (00:04:46)
[INFO]       AutoMutEv:Effect of mutation residue number 195 from chain A (valine) into alanine:   
                       Energy difference: 1.1055 kcal/mol, Difference in average score from the    
                       base case: -0.0080                                                          (00:04:46)
[INFO]       AutoMutEv:Effect of mutation residue number 195 from chain A (valine) into            
                       methionine: Energy difference: 0.2717 kcal/mol, Difference in average score 
                       from the base case: -0.0032                                                 (00:04:46)
[INFO]       AutoMutEv:Effect of mutation residue number 86 from chain A (valine) into threonine:  
                       Energy difference: -0.0030 kcal/mol, Difference in average score from the   
                       base case: -0.0152                                                          (00:04:46)
[INFO]       AutoMutEv:Effect of mutation residue number 86 from chain A (valine) into alanine:    
                       Energy difference: 0.1057 kcal/mol, Difference in average score from the    
                       base case: -0.0154                                                          (00:04:46)
[INFO]       AutoMutEv:Effect of mutation residue number 86 from chain A (valine) into methionine: 
                       Energy difference: -0.3392 kcal/mol, Difference in average score from the   
                       base case: -0.0072                                                          (00:04:46)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:51)
Show buried residues
Minimal score value
-3.2403
Maximal score value
1.3398
Average score
-0.6874
Total score value
-274.9563
Download the table (csv)

The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan4D score mutation
1 D A -1.0892
2 I A 0.4788
3 L A 1.2526
4 P A 0.5311
5 C A 0.5745
6 V A 0.0000
7 P A -0.2887
8 F A 0.0000
9 S A 0.3109
10 V A 1.1161
11 A A 0.6830
12 K A -0.2238
13 S A -0.0616
14 V A 0.1684
15 K A -1.6884
16 S A 0.0000
17 L A 0.0000
18 Y A 0.0000
19 L A 0.0000
20 G A -0.4749
21 R A -1.1176
22 M A -0.2563
23 F A -0.2549
24 S A -0.1306
25 G A 0.0000
26 T A -0.4767
27 P A 0.0000
28 V A 0.0000
29 I A 0.0000
30 R A -2.2565
31 L A -1.7381
32 R A -2.6896
33 F A 0.0000
34 K A -2.0736
35 R A -0.6330
36 L A 0.5186
37 Q A -0.9916
38 P A -1.3907
39 T A -1.5965
40 R A -2.4610
41 L A 0.0000
42 V A -0.8976
43 A A 0.0000
44 E A -1.9396
45 F A 0.0000
46 D A -0.7953
47 F A 0.0000
48 R A 0.0000
49 T A 0.0000
50 F A -0.5964
51 D A 0.0000
52 P A -0.5502
53 E A -0.9943
54 G A 0.0000
55 I A 0.0000
56 L A 0.0000
57 L A 0.0000
58 F A 0.0000
59 A A 0.0000
60 G A 0.0000
61 G A -1.4941
62 H A -2.0696
63 Q A -2.4725
64 D A -2.8734
65 S A -1.7912
66 T A -1.5048
67 W A 0.0000
68 I A 0.0000
69 V A 0.0000
70 L A 0.0000
71 A A 0.0000
72 L A 0.0000
73 R A -0.9384
74 A A -0.5211
75 G A 0.0000
76 R A -1.0598
77 L A 0.0000
78 E A 0.0000
79 L A 0.0000
80 Q A 0.0000
81 L A 0.0000
82 R A -0.5667
83 Y A 0.0000
84 N A -1.3262
85 G A -0.9202
86 V A 0.8663
87 G A 0.1388
88 R A -0.1009
89 V A 0.3166
90 T A 0.1332
91 S A -0.3734
92 S A -0.5066
93 G A -0.5212
94 P A -0.0775
95 V A 0.2279
96 I A 0.0000
97 N A -0.3007
98 H A -0.1724
99 G A -0.0026
100 M A 0.9523
101 W A 0.4597
102 Q A -0.3152
103 T A -1.3655
104 I A 0.0000
105 S A 0.0000
106 V A 0.0000
107 E A -0.7958
108 E A 0.0000
109 L A -0.7980
110 A A -1.0028
111 R A -2.4128
112 N A -1.8113
113 L A 0.0000
114 V A 0.0000
115 I A 0.0000
116 K A -2.1411
117 V A 0.0000
118 N A -2.3056
119 R A -3.1726
120 D A -2.9777
121 A A -1.8323
122 V A -1.1459
123 M A 0.0000
124 K A -1.6667
125 I A -0.9468
126 A A -0.8916
127 V A 0.0000
128 A A -1.0270
129 G A -1.8225
130 D A -2.7898
131 L A 0.0000
132 F A 0.0000
133 Q A -1.4947
134 P A -1.6515
135 E A -2.2117
136 R A -2.4485
137 G A -1.3700
138 L A -1.0296
139 Y A -1.1893
140 H A -1.5352
141 L A 0.0000
142 N A -1.8559
143 L A 0.0000
144 T A 0.0000
145 V A 0.0000
146 G A 0.0000
147 G A 0.0000
148 I A 0.0000
149 P A -1.0434
150 F A -1.2507
151 H A -2.1318
152 E A -2.3853
153 K A -2.7102
154 D A -2.1535
155 L A 0.0000
156 V A -0.1718
157 Q A -0.9858
158 P A -1.4903
159 I A 0.0000
160 N A -1.3157
161 P A 0.0000
162 R A -0.8754
163 L A 0.0000
164 D A 0.0000
165 G A 0.0000
166 C A 0.0000
167 M A 0.0000
168 R A -1.2312
169 S A -1.3789
170 W A 0.0000
171 N A -2.4879
172 W A 0.0000
173 L A 0.0000
174 N A -2.4060
175 G A -2.4288
176 E A -2.6921
177 D A -1.6881
178 T A -1.3772
179 T A -1.0722
180 I A 0.0000
181 Q A -1.5579
182 E A -2.1115
183 T A -0.8745
184 V A 0.0000
185 K A -1.0097
186 V A 0.4455
187 N A -0.7967
188 T A -0.8890
189 R A -2.1966
190 M A 0.0000
191 Q A 0.0000
192 C A 0.0000
193 F A 0.0000
194 S A 0.4030
195 V A 0.8977
196 T A -0.0146
197 E A -1.3782
198 R A -2.2840
199 G A -1.2034
200 S A 0.0000
201 F A 0.0000
202 Y A 0.0000
203 P A -0.0518
204 G A 0.2034
205 S A -0.0879
206 G A -0.0241
207 F A 0.3860
208 A A 0.0000
209 F A 0.4132
210 Y A 0.0000
211 S A -0.3380
212 L A -0.7386
213 D A -2.4124
214 Y A 0.0000
215 M A -2.0490
216 R A -2.4079
217 T A -0.9927
218 P A -0.5424
219 L A 0.7386
220 D A -0.5541
221 V A 0.7701
222 G A -0.3864
223 T A -0.9789
224 E A -2.2724
225 S A -1.7283
226 T A -2.0167
227 W A 0.0000
228 E A -2.8537
229 V A 0.0000
230 E A -1.9833
231 V A 0.0000
232 V A -0.3554
233 A A 0.0000
234 H A -0.6676
235 I A 0.0000
236 R A -1.3043
237 P A 0.0000
238 A A 0.0000
239 A A 0.0000
240 D A -0.4636
241 T A 0.1615
242 G A 0.0000
243 V A 0.0000
244 L A 0.0000
245 F A 0.0000
246 A A 0.0000
247 L A 0.0000
248 W A -0.2134
249 A A 0.0000
250 P A -1.1237
251 D A -1.6794
252 L A -0.2305
253 R A -1.8305
254 A A -0.8775
255 V A 0.0000
256 P A 0.0000
257 L A 0.0000
258 S A 0.0000
259 V A 0.0000
260 A A 0.0000
261 L A 0.0000
262 V A 0.0000
263 D A -1.0277
264 Y A -0.6112
265 H A -1.4244
266 S A -1.2889
267 T A -1.3934
268 K A -2.5931
269 K A -2.5719
270 L A -1.7125
271 K A -2.1604
272 K A -2.3059
273 Q A -1.9857
274 L A 0.0000
275 V A 0.0000
276 V A 0.0000
277 L A 0.0000
278 A A 0.0000
279 V A 0.0000
280 E A -1.1140
281 H A -1.1104
282 T A -0.9273
283 A A -0.5739
284 L A 0.0000
285 A A 0.0000
286 L A 0.0000
287 M A -1.4359
288 E A -2.1919
289 I A 0.0000
290 K A -2.4937
291 V A 0.0000
292 C A -0.8971
293 D A -1.5516
294 G A -1.5984
295 Q A -2.4933
296 E A -2.7132
297 H A 0.0000
298 V A -0.5964
299 V A 0.0000
300 T A -0.7498
301 V A 0.0000
302 S A -1.0394
303 L A 0.0000
304 R A -3.0529
305 D A -3.2403
306 G A -2.3966
307 E A -1.8987
308 A A -1.1913
309 T A -1.0602
310 L A 0.0000
311 E A -1.9117
312 V A 0.0000
313 D A -2.4543
314 G A -1.8559
315 T A -2.0899
316 R A -2.8724
317 G A 0.0000
318 Q A -2.0352
319 S A -1.2553
320 E A -1.1741
321 V A -0.8470
322 S A -0.8300
323 A A -0.9745
324 A A -1.2515
325 Q A -2.0582
326 L A -1.6639
327 Q A -2.6164
328 E A -2.4177
329 R A -1.8539
330 L A 0.0000
331 A A -1.8883
332 V A -1.1295
333 L A 0.0000
334 E A -2.1868
335 R A -2.5629
336 H A -1.5960
337 L A 0.0000
338 R A -2.8091
339 S A -1.7573
340 P A -1.2261
341 V A 0.0000
342 L A 0.0222
343 T A 0.0000
344 F A 0.0000
345 A A 0.0000
346 G A 0.0000
347 G A 0.0000
348 L A 0.0000
349 P A -0.8771
350 D A -1.7202
351 V A -0.6543
352 P A 0.0703
353 V A 1.3398
354 T A 0.4017
355 S A -0.2635
356 A A 0.0000
357 P A -0.1733
358 V A 0.4443
359 T A 0.4618
360 A A 0.5145
361 F A 0.8301
362 Y A 0.0000
363 R A -0.0456
364 G A 0.0000
365 C A 0.0000
366 M A 0.0000
367 T A -0.2174
368 L A 0.0000
369 E A -1.2879
370 V A 0.0000
371 N A -2.2778
372 R A -2.7326
373 R A -2.3206
374 L A -0.3575
375 L A 0.0000
376 D A -1.1847
377 L A 0.0000
378 D A 0.0000
379 E A -1.9672
380 A A 0.0000
381 A A -0.0073
382 Y A 0.4113
383 K A 0.0000
384 H A -0.2547
385 S A -0.7765
386 D A -1.0903
387 I A 0.0000
388 T A 0.0000
389 A A 0.0000
390 H A -0.8688
391 S A 0.0000
392 C A 0.0000
393 P A 0.0000
394 P A -0.2684
395 V A -0.3879
396 E A -1.0203
397 P A -0.7256
398 A A -0.3034
399 A A -0.1352
400 A A 0.0616
Download PDB file
View in 3Dmol

Automated mutations analysis - evolutionary conserved mutations

In the automated mutations mode, the server selects aggregation prone resides and each selected residue is mutated based off an evolutionary approach. 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
MR100A -0.4992 -0.0228 View CSV PDB
MK100A -0.4677 -0.0221 View CSV PDB
VA353A -0.485 -0.015 View CSV PDB
VM10A -0.9992 -0.0059 View CSV PDB
VT353A -0.0381 -0.0163 View CSV PDB
VT86A -0.003 -0.0152 View CSV PDB
VA10A -0.1953 -0.01 View CSV PDB
VM86A -0.3392 -0.0072 View CSV PDB
LM3A 0.0158 -0.0029 View CSV PDB
VT195A 0.2338 -0.0089 View CSV PDB
VM195A 0.2717 -0.0032 View CSV PDB