Project name: 698e83506e0058 [mutate: AV372A] [mutate: VA372A]

Status: done

Started: 2025-12-23 03:42:09
Settings
Chain sequence(s) A: MRDLPLTSLALVLSALGALLGTEALRAEEPAVGTSGLIFREDLDWPPGSPQEPLCLVALGGDSNGSSSPLRVVGALSAYEQAFLGAVQRARWGPRDLATFGVCNTGDRQAALPSLRRLGAWLRDPGGQRLVVLHLEEVTWEPTPSLRFQEPPPGGAGPPELALLVLYPGPGPEVTVTRAGLPGAQSLCPSRDTRYLVLAVDRPAGAWRGSGLALTLQPRGEDSRLSTARLQALLFGDDHRCFTRMTPALLLLPRSEPAPLPAHGQLDTVPFPPPRPSAELEESPPSADPFLETLTRLVRALRVPPARASAPRLALDPDALAGFPQGLVNLSDPAALERLLDGEEPLLLLLRPTAATTGDPAPLHDPTSAPWVTALARRVAAELQAAAAELRSLPGLPPATAPLLARLLALCPGGPGGLGDPLRALLLLKALQGLRVEWRGRDPRGPGRAQRSAGATAADGPCALRELSVDLRAERSVLIPETYQANNCQGVCGWPQSDRNPRYGNHVVLLLKMQVRGAALARPPCCVPTAYAGKLLISLSEERISAHHVPNMVATECGCR
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Mutated residues VA372A
Energy difference between WT (input) and mutated protein (by FoldX) 0.569898 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                                                       (00:03:25)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:03:32)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:07:07)
[INFO]       Main:     Simulation completed successfully.                                          (00:07:14)
Show buried residues

Minimal score value
-3.9538
Maximal score value
3.2379
Average score
-0.786
Total score value
-440.1513

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 -0.2339
2 R A -1.9436
3 D A -1.8034
4 L A 0.4463
5 P A 0.6874
6 L A 1.6481
7 T A 0.9322
8 S A 1.0306
9 L A 1.8215
10 A A 2.0836
11 L A 3.1470
12 V A 3.2379
13 L A 2.8699
14 S A 1.5490
15 A A 1.1859
16 L A 1.4719
17 G A 0.6678
18 A A 1.2031
19 L A 2.1073
20 L A 2.0324
21 G A 0.3493
22 T A -0.8255
23 E A -1.8075
24 A A -0.5437
25 L A 0.1276
26 R A -1.9402
27 A A -1.8181
28 E A -3.0394
29 E A -2.7960
30 P A -1.1815
31 A A 0.0383
32 V A 1.2497
33 G A 0.2126
34 T A 0.1883
35 S A 0.2284
36 G A 1.0848
37 L A 2.6151
38 I A 2.7397
39 F A 1.8294
40 R A -1.1590
41 E A -2.6662
42 D A -2.7602
43 L A -1.0028
44 D A -1.5062
45 W A 0.1042
46 P A -0.3151
47 P A -0.6191
48 G A -0.7943
49 S A -0.8534
50 P A -1.2523
51 Q A -1.6430
52 E A -1.2141
53 P A -0.5160
54 L A 0.2101
55 C A 0.6887
56 L A 1.1715
57 V A 0.0000
58 A A 0.2216
59 L A 0.0000
60 G A -1.5461
61 G A -2.4517
62 D A -2.8948
63 S A -2.0265
64 N A -2.2261
65 G A -1.8623
66 S A -1.2219
67 S A -1.6169
68 S A -1.1399
69 P A -0.2552
70 L A 0.0000
71 R A -0.4824
72 V A 0.0000
73 V A 0.0000
74 G A -0.0933
75 A A 0.1645
76 L A 0.1190
77 S A -0.0449
78 A A -0.0302
79 Y A 0.0878
80 E A 0.0000
81 Q A -0.4998
82 A A -0.3892
83 F A 0.0000
84 L A 0.0000
85 G A 0.0000
86 A A -0.9587
87 V A 0.0000
88 Q A -1.8276
89 R A -2.4952
90 A A 0.0000
91 R A -2.6124
92 W A -1.5196
93 G A -1.3841
94 P A -1.5643
95 R A -2.4520
96 D A 0.0000
97 L A -1.1071
98 A A -1.8626
99 T A -1.8209
100 F A 0.0000
101 G A 0.0000
102 V A 0.0000
103 C A 0.0000
104 N A -1.6950
105 T A -1.7007
106 G A -2.1366
107 D A -3.1488
108 R A -2.8847
109 Q A -1.7520
110 A A -0.7964
111 A A 0.0000
112 L A -0.7373
113 P A -1.1016
114 S A 0.0000
115 L A 0.0000
116 R A -2.7359
117 R A -2.7580
118 L A 0.0000
119 G A 0.0000
120 A A -2.0095
121 W A -1.9272
122 L A 0.0000
123 R A -3.0096
124 D A -2.9241
125 P A -1.9506
126 G A -1.6903
127 G A -1.3520
128 Q A -1.4171
129 R A -0.9639
130 L A 0.0000
131 V A 0.0000
132 V A 0.0000
133 L A 0.0000
134 H A -1.1689
135 L A -1.6126
136 E A -3.0090
137 E A -2.7164
138 V A -1.1457
139 T A -0.7988
140 W A -0.6428
141 E A -1.8338
142 P A -1.2925
143 T A -0.9598
144 P A 0.0000
145 S A -0.6234
146 L A 0.0000
147 R A -2.1350
148 F A 0.0000
149 Q A -2.2528
150 E A -2.4009
151 P A -1.2403
152 P A -0.8591
153 P A -0.8146
154 G A -0.6952
155 G A 0.0000
156 A A -0.5409
157 G A -1.3046
158 P A -1.7781
159 P A -2.1057
160 E A -3.0575
161 L A -1.6972
162 A A 0.0000
163 L A 0.0000
164 L A 0.0000
165 V A 0.0000
166 L A 0.0000
167 Y A 0.0000
168 P A -0.8267
169 G A -1.2776
170 P A -1.4484
171 G A -1.1060
172 P A -1.5356
173 E A -2.2652
174 V A 0.0000
175 T A 0.0000
176 V A 0.0000
177 T A -0.3658
178 R A -0.4365
179 A A -0.5665
180 G A -1.1002
181 L A 0.0000
182 P A -0.8862
183 G A -0.6447
184 A A -0.6410
185 Q A 0.0000
186 S A 0.0000
187 L A 0.0000
188 C A -0.8744
189 P A -1.4618
190 S A -2.1083
191 R A -3.1020
192 D A -3.4559
193 T A -2.4958
194 R A -2.3721
195 Y A 0.0000
196 L A 0.0000
197 V A 0.0000
198 L A 0.0000
199 A A 0.0000
200 V A 0.0000
201 D A -1.9557
202 R A -2.5364
203 P A 0.0000
204 A A -1.6828
205 G A -1.7027
206 A A 0.0000
207 W A 0.0000
208 R A -2.5950
209 G A -1.6134
210 S A -1.1098
211 G A 0.0000
212 L A 0.0000
213 A A -0.3872
214 L A 0.0000
215 T A -0.5888
216 L A 0.0000
217 Q A -2.7949
218 P A 0.0000
219 R A -3.5291
220 G A -2.9449
221 E A -3.9538
222 D A -3.6845
223 S A -2.9228
224 R A -3.0104
225 L A 0.0000
226 S A -1.0596
227 T A -0.8912
228 A A -0.6106
229 R A -1.4681
230 L A -0.8620
231 Q A -0.9012
232 A A -1.0753
233 L A 0.0000
234 L A 0.0000
235 F A 0.0000
236 G A 0.0000
237 D A -2.5007
238 D A 0.0000
239 H A -1.7135
240 R A -1.6372
241 C A -0.0242
242 F A 0.6829
243 T A -0.6186
244 R A -1.9489
245 M A -0.9685
246 T A -0.8189
247 P A 0.0000
248 A A 0.0000
249 L A 0.0000
250 L A 0.0000
251 L A 0.0000
252 L A 0.0000
253 P A -2.0966
254 R A -3.3914
255 S A -2.6334
256 E A -2.6612
257 P A -1.1841
258 A A -0.3438
259 P A 0.1102
260 L A 1.1440
261 P A -0.0237
262 A A -0.4456
263 H A -1.1637
264 G A -1.4168
265 Q A -1.4683
266 L A 0.0955
267 D A -0.9553
268 T A 0.4824
269 V A 1.7892
270 P A 1.1880
271 F A 2.0515
272 P A 0.3683
273 P A -0.5462
274 P A -1.1048
275 R A -2.2615
276 P A -1.7044
277 S A -1.2531
278 A A -1.3416
279 E A -2.0170
280 L A -0.9830
281 E A -2.6476
282 E A -2.7667
283 S A -1.6006
284 P A -1.2648
285 P A -0.9597
286 S A -0.5984
287 A A -0.4385
288 D A -0.6807
289 P A -0.6043
290 F A 0.0000
291 L A -0.3310
292 E A -1.0092
293 T A 0.0000
294 L A -0.8412
295 T A -1.3439
296 R A -2.5694
297 L A 0.0000
298 V A -1.3997
299 R A -2.5930
300 A A -1.3897
301 L A 0.0000
302 R A -1.7848
303 V A 0.4319
304 P A -0.4493
305 P A -0.7027
306 A A -0.8225
307 R A -1.9360
308 A A -0.9905
309 S A -1.0370
310 A A -0.6629
311 P A -0.7456
312 R A -1.0781
313 L A 0.7110
314 A A 0.2735
315 L A 0.1359
316 D A -1.6143
317 P A -1.5389
318 D A -2.0566
319 A A -1.0478
320 L A 0.0000
321 A A -0.7164
322 G A -0.2011
323 F A 1.0227
324 P A 0.3431
325 Q A 0.1979
326 G A 0.3480
327 L A 1.4328
328 V A 0.9791
329 N A -0.4996
330 L A -0.2118
331 S A -1.0702
332 D A -1.3223
333 P A -1.2246
334 A A -1.2733
335 A A -1.3086
336 L A 0.0000
337 E A -3.0055
338 R A -3.3511
339 L A -2.1836
340 L A 0.0000
341 D A -3.4062
342 G A -3.0809
343 E A -3.1386
344 E A -3.0407
345 P A -1.0937
346 L A 0.4831
347 L A 1.6239
348 L A 1.9236
349 L A 1.5623
350 L A 1.3042
351 R A -0.9085
352 P A -0.6134
353 T A -0.4824
354 A A -0.4255
355 A A -0.1045
356 T A -0.5158
357 T A -0.7526
358 G A -1.4364
359 D A -2.1858
360 P A -1.0622
361 A A -0.5017
362 P A -0.4118
363 L A 0.3767
364 H A -1.2516
365 D A -2.1877
366 P A -1.2690
367 T A -0.9458
368 S A -0.5827
369 A A -0.3287
370 P A -0.1395
371 W A 0.0098
372 A A 0.0000 mutated: VA372A
373 T A -0.5071
374 A A -0.8581
375 L A 0.0000
376 A A -1.3222
377 R A -2.4948
378 R A -2.7135
379 V A 0.0000
380 A A -1.6825
381 A A -1.6543
382 E A -1.7079
383 L A 0.0000
384 Q A -1.6130
385 A A -1.2512
386 A A 0.0000
387 A A 0.0000
388 A A -1.4994
389 E A -1.8613
390 L A 0.0000
391 R A -2.0500
392 S A -1.3409
393 L A -1.0887
394 P A -0.9246
395 G A -0.9518
396 L A -0.3107
397 P A -0.0846
398 P A -0.2648
399 A A -0.3206
400 T A 0.0000
401 A A -0.6049
402 P A -0.5147
403 L A -0.6698
404 L A 0.0000
405 A A -0.4627
406 R A -1.1856
407 L A 0.0000
408 L A -0.1678
409 A A -0.2345
410 L A -0.0414
411 C A 0.0000
412 P A -0.6513
413 G A -1.1046
414 G A -0.8952
415 P A -0.9849
416 G A -0.8085
417 G A -0.6615
418 L A 0.0142
419 G A -0.5514
420 D A -1.3089
421 P A -0.7582
422 L A -0.0263
423 R A -0.3383
424 A A -0.3073
425 L A 0.0000
426 L A 0.2912
427 L A 0.0000
428 L A 0.0000
429 K A -0.7412
430 A A 0.1342
431 L A 0.0000
432 Q A 0.0000
433 G A -0.6866
434 L A 0.0000
435 R A -0.5933
436 V A 0.2947
437 E A -0.8212
438 W A -1.3167
439 R A -2.0524
440 G A -2.1311
441 R A -2.8362
442 D A -2.5910
443 P A -2.5668
444 R A -2.9498
445 G A -2.4173
446 P A -2.5461
447 G A 0.0000
448 R A -3.5559
449 A A -2.2873
450 Q A -2.7870
451 R A -3.3653
452 S A 0.0000
453 A A -2.0327
454 G A -1.8794
455 A A -1.5280
456 T A -1.6921
457 A A -1.2411
458 A A -0.6839
459 D A -1.6099
460 G A -0.7569
461 P A -0.1356
462 C A 0.3129
463 A A 0.0807
464 L A -0.3878
465 R A -1.3134
466 E A -2.1722
467 L A -0.8713
468 S A -0.9470
469 V A -0.7877
470 D A -2.2611
471 L A -2.0911
472 R A -3.1051
473 A A -2.3285
474 E A -2.8706
475 R A -2.4948
476 S A -0.7055
477 V A -0.0261
478 L A 0.8672
479 I A 1.5710
480 P A 0.1012
481 E A -1.9833
482 T A -1.4858
483 Y A -0.8086
484 Q A -1.6457
485 A A 0.0000
486 N A -1.3884
487 N A -1.4481
488 C A 0.0000
489 Q A -0.4456
490 G A 0.0555
491 V A 0.8199
492 C A 0.4567
493 G A 0.3560
494 W A 0.6788
495 P A -0.0445
496 Q A -0.8585
497 S A -1.8546
498 D A -3.0929
499 R A -3.2015
500 N A -2.1611
501 P A -1.8522
502 R A -2.1975
503 Y A -1.9665
504 G A -1.9037
505 N A -2.2164
506 H A -1.3696
507 V A 0.0000
508 V A 0.0000
509 L A 0.3067
510 L A -0.1136
511 L A 0.0000
512 K A -0.0818
513 M A -0.0831
514 Q A -0.4859
515 V A 0.3457
516 R A -1.5018
517 G A -1.0187
518 A A -0.5305
519 A A -0.3556
520 L A -0.4701
521 A A -0.6960
522 R A -1.6835
523 P A -0.9433
524 P A 0.0000
525 C A 0.3469
526 C A 0.5514
527 V A 0.1744
528 P A -0.3776
529 T A -0.4378
530 A A -0.2282
531 Y A 0.0305
532 A A -0.3711
533 G A -1.0393
534 K A -0.9415
535 L A 0.2101
536 L A 0.5637
537 I A 1.5068
538 S A 0.9283
539 L A 0.6025
540 S A -1.3017
541 E A -2.7012
542 E A -3.0260
543 R A -1.9717
544 I A 1.0038
545 S A 0.4227
546 A A 0.4307
547 H A -1.1447
548 H A -1.3488
549 V A -0.9119
550 P A -1.1018
551 N A -1.2732
552 M A -0.7369
553 V A 0.0000
554 A A 0.0000
555 T A -0.3969
556 E A -0.9423
557 C A 0.0000
558 G A 0.0000
559 C A 0.0000
560 R A -1.3327
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Laboratory of Theory of Biopolymers 2018