Project name: 119 [mutate: VI425A]

Status: done

Started: 2026-03-13 07:02:57
Settings
Chain sequence(s) A: MKRIFCLVSAILLSACNDNQNTVDVVVSTVNDNVIENNTYQVKPIDTPTTFDSYSWIQTCGTPILKDDEKYSLSFDFVAPELDQDEKFCFEFTGDVDGKRYVTQTNLTVVAPTLEVYVDHASLPSLQQLMKIIQQKNEYSQNERFISWGRIGLTEDNAEKLNAHIYPLAGNNTSQELVDAVIDYADSKNRLNLELNTNTAHSFPNLAPILRIISSKSNILISNINLYDDGSAEYVNLYNWKDTEDKSVKLSDSFLVLKDYFNGISSEKPSGIYGRYNWHQLYNTSYYFLRKDYLTVEPQLHDLREYLGGSLKQMSWDGFSQLSKGDKELFLNIVGFDQEKLQQEYQQSELPNFVFTGTTTWAGGETKEYYAQQQVNVVNNAINETSPYYLGREHDLFFKGHPRGGIINDIILGSFNNMIDIPAKVSFEVLMMTGMLPDTVGGIASSLYFSIPAEKVSFIVFTSSDTITDREDALKSPLVQVMMTLGIVKEKDVLFWSDLPDCSSGVCIAQY
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Mutated residues VI425A
Energy difference between WT (input) and mutated protein (by FoldX) 0.100445 kcal/mol
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]       FoldX:    Building mutant model                                                       (00:07:05)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:07:32)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:10:59)
[INFO]       Main:     Simulation completed successfully.                                          (00:11:05)
Show buried residues

Minimal score value
-3.9282
Maximal score value
3.4928
Average score
-0.7329
Total score value
-374.5211

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 0.0237
2 K A -1.4009
3 R A -0.7978
4 I A 2.1541
5 F A 3.2084
6 C A 3.0969
7 L A 3.4928
8 V A 3.3396
9 S A 2.1263
10 A A 2.3342
11 I A 3.3576
12 L A 3.2195
13 L A 2.8559
14 S A 1.2412
15 A A 0.3330
16 C A -0.1309
17 N A -2.2336
18 D A -3.3237
19 N A -3.3029
20 Q A -2.9936
21 N A -2.4189
22 T A -1.2455
23 V A -0.9296
24 D A -1.4334
25 V A 0.8204
26 V A 1.3157
27 V A 2.1014
28 S A 1.2946
29 T A 0.0711
30 V A -0.8124
31 N A -2.0119
32 D A -2.2343
33 N A -1.9952
34 V A 0.0000
35 I A -0.7551
36 E A 0.0000
37 N A -1.5334
38 N A -1.0856
39 T A -0.4914
40 Y A -1.0671
41 Q A -1.8614
42 V A 0.0000
43 K A -1.4747
44 P A -0.6272
45 I A -0.2241
46 D A -1.0392
47 T A -0.5606
48 P A -0.4044
49 T A -0.1431
50 T A -0.3591
51 F A -1.2013
52 D A -2.2221
53 S A -0.8939
54 Y A 0.0716
55 S A 0.6602
56 W A 0.0000
57 I A 0.6088
58 Q A -0.0010
59 T A -0.0102
60 C A -0.2868
61 G A -0.7390
62 T A -0.4080
63 P A -0.3509
64 I A -0.1205
65 L A -1.2790
66 K A -2.8693
67 D A -3.2350
68 D A -3.0497
69 E A -2.0661
70 K A -1.1221
71 Y A 0.2644
72 S A -0.1153
73 L A 0.4546
74 S A -0.8745
75 F A 0.0000
76 D A -1.9766
77 F A 0.0000
78 V A 0.5188
79 A A 0.0000
80 P A -0.8404
81 E A -2.7183
82 L A -2.4019
83 D A -3.0072
84 Q A -2.7381
85 D A -2.4947
86 E A -1.9044
87 K A -1.8686
88 F A 0.0000
89 C A -0.5465
90 F A 0.0000
91 E A -0.3772
92 F A 0.0000
93 T A 0.3088
94 G A 0.0000
95 D A -1.8132
96 V A 0.0000
97 D A -2.8201
98 G A -2.3009
99 K A -1.9224
100 R A -0.9177
101 Y A 0.0000
102 V A 0.7850
103 T A 0.0000
104 Q A -0.4464
105 T A 0.0000
106 N A -1.4851
107 L A 0.0000
108 T A -1.7350
109 V A 0.0000
110 V A -1.0962
111 A A 0.0000
112 P A 0.0000
113 T A -0.0388
114 L A 0.0000
115 E A 0.0000
116 V A 0.0000
117 Y A 0.0000
118 V A 0.0000
119 D A 0.0000
120 H A -1.3387
121 A A 0.0000
122 S A -0.7046
123 L A 0.0000
124 P A 0.0000
125 S A 0.0000
126 L A 0.0000
127 Q A 0.0000
128 Q A 0.0000
129 L A 0.0000
130 M A 0.0000
131 K A -0.8292
132 I A 0.0000
133 I A 0.0000
134 Q A -2.1334
135 Q A -1.6726
136 K A -2.0906
137 N A -2.4766
138 E A -2.4672
139 Y A -1.2772
140 S A -1.6731
141 Q A -1.6280
142 N A 0.0000
143 E A -0.8072
144 R A 0.0000
145 F A 0.0000
146 I A 0.0000
147 S A 0.0000
148 W A -0.6422
149 G A -1.7565
150 R A -2.4169
151 I A 0.0000
152 G A -0.9212
153 L A -1.0701
154 T A -1.8984
155 E A -3.2799
156 D A -3.7231
157 N A 0.0000
158 A A 0.0000
159 E A -3.9282
160 K A -3.4296
161 L A 0.0000
162 N A -2.1622
163 A A -1.3690
164 H A -0.3896
165 I A 1.1041
166 Y A 0.2724
167 P A -0.4176
168 L A -0.6788
169 A A -0.9921
170 G A -1.1112
171 N A -1.6281
172 N A -1.1249
173 T A -0.9344
174 S A 0.0000
175 Q A -2.4787
176 E A -2.8129
177 L A 0.0000
178 V A 0.0000
179 D A -2.6271
180 A A -2.0699
181 V A 0.0000
182 I A -1.5438
183 D A -2.6695
184 Y A -1.5908
185 A A 0.0000
186 D A -2.6976
187 S A -1.8163
188 K A -2.0690
189 N A -2.1864
190 R A 0.0000
191 L A 0.0000
192 N A 0.2822
193 L A 0.0000
194 E A -0.2166
195 L A 0.0000
196 N A 0.0000
197 T A 0.0000
198 N A 0.0000
199 T A 0.0000
200 A A -0.3958
201 H A -0.6064
202 S A 0.0000
203 F A -0.3249
204 P A -0.3286
205 N A 0.0000
206 L A 0.0000
207 A A 0.0000
208 P A -0.4432
209 I A 0.0000
210 L A 0.0000
211 R A -0.7611
212 I A 0.4976
213 I A 0.0000
214 S A -0.4813
215 S A -0.6367
216 K A -0.5716
217 S A -0.3931
218 N A -0.9237
219 I A 0.1117
220 L A 1.1965
221 I A 0.6141
222 S A -0.0247
223 N A -0.5475
224 I A 0.0000
225 N A 0.0000
226 L A 0.0000
227 Y A 0.0000
228 D A 0.0000
229 D A -0.4812
230 G A 0.0000
231 S A 0.0000
232 A A -0.0551
233 E A 0.0000
234 Y A 0.0000
235 V A -0.1485
236 N A -0.8634
237 L A 0.0000
238 Y A -0.9084
239 N A -1.7055
240 W A 0.0000
241 K A -2.0325
242 D A -2.9078
243 T A -2.6190
244 E A -3.1361
245 D A -2.7323
246 K A 0.0000
247 S A -1.2009
248 V A -0.5078
249 K A -1.6377
250 L A 0.0000
251 S A -0.5066
252 D A -1.2874
253 S A -0.6341
254 F A -0.0989
255 L A 0.4666
256 V A -0.3232
257 L A 0.0000
258 K A -0.5328
259 D A -0.6308
260 Y A 0.0000
261 F A 0.0000
262 N A -1.3873
263 G A -0.7630
264 I A 0.9130
265 S A -0.4021
266 S A -1.3352
267 E A -2.5194
268 K A -2.6768
269 P A 0.0000
270 S A -0.9776
271 G A -0.8275
272 I A 0.0000
273 Y A -0.5765
274 G A 0.0000
275 R A -0.3200
276 Y A 0.0000
277 N A 0.0000
278 W A 0.0000
279 H A -0.8372
280 Q A -0.7028
281 L A -0.1385
282 Y A -0.3618
283 N A -1.3463
284 T A 0.0000
285 S A 0.0000
286 Y A 0.0000
287 Y A -0.4623
288 F A 0.0000
289 L A 0.0000
290 R A -1.1002
291 K A -1.4029
292 D A -0.9155
293 Y A 0.0000
294 L A 0.0000
295 T A -0.2389
296 V A 0.5886
297 E A 0.0000
298 P A -0.5275
299 Q A -1.3098
300 L A 0.0000
301 H A -1.4824
302 D A -2.0316
303 L A 0.0000
304 R A -1.9602
305 E A -2.4933
306 Y A -1.3495
307 L A 0.0000
308 G A -1.5061
309 G A -1.0881
310 S A -1.0489
311 L A 0.0000
312 K A -1.3847
313 Q A -1.4164
314 M A 0.0000
315 S A -0.7513
316 W A -0.7810
317 D A -1.9150
318 G A -1.5110
319 F A 0.0000
320 S A -1.6308
321 Q A -2.1282
322 L A 0.0000
323 S A -1.9600
324 K A -2.7538
325 G A -2.0737
326 D A 0.0000
327 K A -2.4050
328 E A -3.0666
329 L A -1.8246
330 F A 0.0000
331 L A -1.6061
332 N A -2.0017
333 I A 0.0000
334 V A -0.9519
335 G A -1.2796
336 F A 0.0000
337 D A -3.4516
338 Q A -3.2454
339 E A -3.8104
340 K A -3.8612
341 L A 0.0000
342 Q A -3.1886
343 Q A -3.4131
344 E A -2.6800
345 Y A 0.0000
346 Q A -2.9769
347 Q A -2.5967
348 S A -2.0105
349 E A -2.1317
350 L A -1.4897
351 P A -1.3857
352 N A -1.0780
353 F A 0.0000
354 V A 0.0000
355 F A 0.0000
356 T A 0.0000
357 G A -0.2216
358 T A -0.4879
359 T A -0.6897
360 T A -0.9261
361 W A -0.6336
362 A A -0.9538
363 G A -1.3033
364 G A -1.4331
365 E A -2.0954
366 T A -1.9604
367 K A -2.1710
368 E A -2.3864
369 Y A -1.6316
370 Y A 0.0000
371 A A 0.0000
372 Q A -1.6318
373 Q A -0.9972
374 Q A 0.0000
375 V A 0.0000
376 N A -0.7798
377 V A 0.0000
378 V A 0.0000
379 N A -0.4067
380 N A 0.0000
381 A A 0.0000
382 I A -0.6107
383 N A -1.0677
384 E A -2.1571
385 T A -0.3416
386 S A 0.0000
387 P A -0.3535
388 Y A -0.0972
389 Y A -0.6624
390 L A -0.8936
391 G A -1.8001
392 R A -2.9909
393 E A -2.7644
394 H A -1.5917
395 D A 0.0000
396 L A -0.5466
397 F A 0.0000
398 F A 0.0000
399 K A 0.0000
400 G A 0.0000
401 H A -1.4387
402 P A -2.1747
403 R A -2.2873
404 G A 0.0000
405 G A -0.9626
406 I A -0.1388
407 I A 0.0000
408 N A -1.1915
409 D A -1.4139
410 I A -0.7993
411 I A 0.0000
412 L A -0.9082
413 G A -1.0860
414 S A -0.8750
415 F A -0.8013
416 N A -1.8132
417 N A -1.9358
418 M A 0.0000
419 I A -1.0198
420 D A -1.9650
421 I A 0.0000
422 P A -1.4402
423 A A -1.7402
424 K A -2.4097
425 I A 0.0000 mutated: VI425A
426 S A -0.8092
427 F A 0.0000
428 E A -0.0704
429 V A 0.0000
430 L A 0.0000
431 M A -0.1830
432 M A 0.0000
433 T A 0.0000
434 G A -0.6212
435 M A 0.0000
436 L A -0.3040
437 P A 0.0000
438 D A -1.6266
439 T A -1.0904
440 V A 0.0000
441 G A 0.0000
442 G A 0.0000
443 I A 0.0000
444 A A -0.0045
445 S A -0.0479
446 S A -0.0812
447 L A 0.0681
448 Y A 0.0000
449 F A 0.0000
450 S A -0.0425
451 I A 0.0000
452 P A -0.7278
453 A A -1.2686
454 E A -2.2135
455 K A -1.5729
456 V A -0.8100
457 S A -0.4509
458 F A 0.0000
459 I A 0.0000
460 V A 0.0000
461 F A 0.0000
462 T A -0.2533
463 S A -0.8733
464 S A -1.1829
465 D A -1.9189
466 T A -1.2234
467 I A 0.0000
468 T A -1.5704
469 D A -2.3721
470 R A -2.5759
471 E A -3.0886
472 D A -2.5626
473 A A 0.0000
474 L A -2.1692
475 K A -2.4143
476 S A -1.2687
477 P A -0.6577
478 L A -0.0595
479 V A 0.0000
480 Q A -0.9464
481 V A 0.0000
482 M A 0.0000
483 M A -0.7946
484 T A -0.1493
485 L A 0.0000
486 G A -0.8600
487 I A 0.0000
488 V A 0.0000
489 K A -2.9706
490 E A -2.9110
491 K A -2.8803
492 D A -1.8940
493 V A 0.0000
494 L A 0.0000
495 F A 0.0000
496 W A -0.5566
497 S A -1.1788
498 D A -1.6075
499 L A 0.0000
500 P A 0.0000
501 D A -0.6509
502 C A 0.0000
503 S A -0.4151
504 S A -0.0732
505 G A -0.1890
506 V A 0.8918
507 C A 0.5582
508 I A 1.5733
509 A A 0.3779
510 Q A -0.5434
511 Y A 0.8035
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Laboratory of Theory of Biopolymers 2018