Project name: Cat-per [mutate: IA22A, VA421A, VA488A] [mutate: VA15A]

Status: done

Started: 2025-11-29 23:29:15
Settings
Chain sequence(s) A: MHHHHHHMRQGGVMVGARKRWATDWWPNRLNLKILRQNLQNPYGEDYDYVEEVENLDIDAVIRDLKELMRSSQDWWPADFGHYGPLFIRLAWHSAGSYRIFDGRGGARDGSIRFPPRINWPDNINLDKAIRLLWPIKKKYGRKLSWADLIILAGTVAMEDMGVKLFGFALGREDIFEPDESPDWGPEEEMLTAKRGEKEELERPFAATEMGLIYVNPEGPGGNPDPLGSAQEIRVAFRRMGMNDEETVALIAGGHAFGKCHGAGPADYLGPDPSSSPIEMQGLGWKYNYGKGKGSDTFTSGLEVTWSPTPTKFGINYLRILFTYEWELEKSPAGKNQWVAKDAPEIIPDAHDPNKKHRPRMLTADLALRFDPEFSKIARRFLENPEEFEKAFAIAWYKLTHRDMGPKDCYIGKYVPEETFAWQDPLPRRDYELVDEKDVEELKRRILASGLSLSQLVYFAWASASTYRNSDRRGGANGARIRLKPMSAWEVNHPEELKKVIAAYEKIQQEFNEGAKGSEKRISIADLIVLGGIAAVEEAARRAGFSVKVPFIPGRVDAQQEHVDEEFYRVIEPFADGFRNYFRYPERINERDVYTTPEYFLVDKANLLTLTVPEMVVLIGGMRALGANYSHSDYGVLTERPGVLSNDFFVNLLDMSVEWRAADDYRYTFEGYDRKSGELRWRATRVDLILGHHDELRAVAEVYGCDDAKEKFVKDFAAVCAKVMHLDRFDLWRSNRKLYKEITAGLR
input PDB
Selected Chain(s) A
Distance of aggregation 5 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Mutated residues VA15A
Energy difference between WT (input) and mutated protein (by FoldX) -1.06159 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                                                       (00:11:25)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:11:36)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:23:31)
[INFO]       Main:     Simulation completed successfully.                                          (00:23:42)
Show buried residues

Minimal score value
-2.466
Maximal score value
1.8682
Average score
-0.3519
Total score value
-262.8353

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 0.8717
2 H A -0.8193
3 H A -0.4368
4 H A -1.3267
5 H A -1.3536
6 H A -1.4914
7 H A -1.1089
8 M A -0.1689
9 R A -1.7319
10 Q A -0.6104
11 G A -0.2787
12 G A -0.1542
13 V A 1.8682
14 M A 1.3744
15 A A 0.1770 mutated: VA15A
16 G A -0.4452
17 A A -0.3588
18 R A -2.1553
19 K A -2.3774
20 R A -1.9235
21 W A 0.8505
22 A A 0.2689
23 T A -0.1153
24 D A -0.3635
25 W A 1.2877
26 W A 1.2978
27 P A -0.2818
28 N A -1.5261
29 R A -1.2917
30 L A 0.0694
31 N A -0.1059
32 L A 1.1542
33 K A -1.3823
34 I A -0.0801
35 L A -0.1273
36 R A -1.8613
37 Q A -0.7151
38 N A -0.5847
39 L A 0.2266
40 Q A -0.1112
41 N A -0.2861
42 P A -0.0604
43 Y A 0.1795
44 G A -0.0515
45 E A 0.0000
46 D A 0.0000
47 Y A 0.1162
48 D A -0.5426
49 Y A 0.2339
50 V A 0.2894
51 E A -2.0105
52 E A -1.7890
53 V A 1.3724
54 E A -0.2460
55 N A -1.2598
56 L A -0.1541
57 D A -1.6753
58 I A -0.3294
59 D A -1.1233
60 A A -0.1568
61 V A 0.0000
62 I A -0.1310
63 R A -2.0268
64 D A -1.5419
65 L A 0.0000
66 K A -0.6112
67 E A -1.3047
68 L A 0.1837
69 M A -0.1532
70 R A -1.8629
71 S A -0.5506
72 S A 0.0000
73 Q A -0.5405
74 D A -1.6241
75 W A 0.8588
76 W A 0.0000
77 P A -0.3713
78 A A -0.0422
79 D A 0.0210
80 F A 0.9547
81 G A -0.2696
82 H A 0.0000
83 Y A 0.1422
84 G A 0.0000
85 P A 0.0000
86 L A 0.0000
87 F A 0.0000
88 I A 0.0000
89 R A -0.5506
90 L A 0.0000
91 A A 0.0000
92 W A 0.1159
93 H A -0.0844
94 S A 0.0000
95 A A 0.0000
96 G A -0.0568
97 S A 0.0000
98 Y A 0.0000
99 R A 0.0000
100 I A 0.6587
101 F A 1.4930
102 D A 0.0000
103 G A 0.0000
104 R A 0.0000
105 G A 0.0000
106 G A 0.0000
107 A A 0.0000
108 R A 0.0000
109 D A 0.0000
110 G A 0.0000
111 S A 0.0000
112 I A 0.0000
113 R A -0.2702
114 F A 0.8384
115 P A 0.1252
116 P A -0.0384
117 R A 0.0000
118 I A 0.0000
119 N A 0.0000
120 W A 0.0000
121 P A -0.0310
122 D A -0.1946
123 N A 0.0000
124 I A 0.0000
125 N A -0.1260
126 L A 0.0000
127 D A 0.0000
128 K A -0.3994
129 A A 0.0000
130 I A 0.0000
131 R A -0.6583
132 L A 0.0786
133 L A 0.0000
134 W A 0.3405
135 P A -0.1405
136 I A 0.1548
137 K A -0.4900
138 K A -2.0790
139 K A -1.8652
140 Y A 0.4306
141 G A -0.6964
142 R A -2.2110
143 K A -2.0382
144 L A 0.0000
145 S A 0.0080
146 W A 0.2456
147 A A 0.0000
148 D A 0.0000
149 L A 0.0000
150 I A 0.0000
151 I A 0.0000
152 L A 0.0000
153 A A 0.0000
154 G A 0.0000
155 T A 0.0000
156 V A 0.0000
157 A A 0.0000
158 M A 0.0000
159 E A -1.3970
160 D A -1.9632
161 M A -0.4819
162 G A -0.4070
163 V A 0.0693
164 K A 0.0539
165 L A 1.4986
166 F A 0.0000
167 G A -0.0605
168 F A 0.0000
169 A A 0.0000
170 L A 0.0000
171 G A 0.0000
172 R A 0.0000
173 E A -1.7367
174 D A -0.5757
175 I A 0.6840
176 F A 1.7299
177 E A -1.1921
178 P A -0.6539
179 D A -1.9343
180 E A -1.0882
181 S A -0.2166
182 P A -0.2870
183 D A -1.2294
184 W A -0.0564
185 G A -0.0761
186 P A -0.3475
187 E A -0.7469
188 E A -1.8249
189 E A -2.0506
190 M A -0.0987
191 L A 0.4676
192 T A 0.0145
193 A A -0.3560
194 K A -1.7716
195 R A -0.7466
196 G A -0.5683
197 E A -2.1652
198 K A -2.3682
199 E A -2.4660
200 E A -2.1236
201 L A -0.5246
202 E A -2.1280
203 R A -2.1869
204 P A -0.3431
205 F A 0.2264
206 A A 0.0486
207 A A 0.0000
208 T A -0.0674
209 E A -0.3115
210 M A 0.0000
211 G A 0.0000
212 L A 0.0000
213 I A 0.7374
214 Y A 0.4304
215 V A 0.0000
216 N A 0.0000
217 P A 0.0000
218 E A 0.0000
219 G A 0.0000
220 P A 0.0000
221 G A 0.0000
222 G A 0.0000
223 N A -0.1775
224 P A -0.1501
225 D A -0.4518
226 P A -0.0326
227 L A 0.5857
228 G A -0.1205
229 S A -0.1028
230 A A 0.0000
231 Q A -1.0096
232 E A -0.4323
233 I A 0.0000
234 R A -0.2727
235 V A 0.3018
236 A A 0.0000
237 F A 0.0000
238 R A -1.9639
239 R A -0.9918
240 M A 0.0000
241 G A 0.0000
242 M A 0.0000
243 N A -1.3117
244 D A -0.6929
245 E A -1.4576
246 E A -0.6081
247 T A 0.0000
248 V A 0.0000
249 A A 0.0000
250 L A 0.0000
251 I A 0.2943
252 A A 0.0000
253 G A 0.0000
254 G A -0.0539
255 H A 0.0000
256 A A 0.0000
257 F A 0.0000
258 G A 0.0000
259 K A 0.0000
260 C A 0.0433
261 H A -0.1206
262 G A 0.0000
263 A A -0.0674
264 G A -0.1272
265 P A -0.2624
266 A A -0.3210
267 D A -1.6095
268 Y A 0.6400
269 L A 0.2369
270 G A -0.4680
271 P A -0.2868
272 D A 0.0000
273 P A 0.0000
274 S A -0.2375
275 S A -0.1849
276 S A -0.1307
277 P A 0.1087
278 I A 1.6318
279 E A -1.3530
280 M A -0.0188
281 Q A -1.1414
282 G A -0.4135
283 L A 0.1287
284 G A 0.0000
285 W A 0.0000
286 K A -1.7000
287 Y A 0.0000
288 N A -1.2453
289 Y A -0.1816
290 G A -0.7505
291 K A -1.8065
292 G A -0.4850
293 K A -0.4455
294 G A -0.1582
295 S A -0.2616
296 D A -0.6178
297 T A 0.0000
298 F A 0.0000
299 T A 0.0000
300 S A -0.0767
301 G A -0.0899
302 L A 0.0000
303 E A -0.2290
304 V A 0.0000
305 T A 0.0000
306 W A 0.1439
307 S A 0.0000
308 P A -0.0774
309 T A -0.0589
310 P A 0.0000
311 T A -0.3324
312 K A -1.6906
313 F A 0.0000
314 G A -0.2686
315 I A 0.0000
316 N A -0.8974
317 Y A 0.0000
318 L A 0.0000
319 R A -1.2032
320 I A -0.0193
321 L A 0.0000
322 F A 0.2523
323 T A 0.0100
324 Y A -0.1668
325 E A -1.7893
326 W A 0.0000
327 E A -1.3071
328 L A 0.7778
329 E A -1.5838
330 K A 0.0000
331 S A 0.0000
332 P A -0.2521
333 A A -0.1165
334 G A -0.6510
335 K A -1.2665
336 N A -1.0294
337 Q A 0.0000
338 W A 0.2896
339 V A 0.0000
340 A A 0.0000
341 K A -2.0347
342 D A -2.1000
343 A A -0.3307
344 P A -0.6184
345 E A -1.5821
346 I A 0.9211
347 I A 0.0000
348 P A -0.4622
349 D A -0.5550
350 A A -0.1297
351 H A -1.3171
352 D A -2.0179
353 P A -0.8164
354 N A -1.6427
355 K A -2.2494
356 K A -1.8204
357 H A -0.5013
358 R A -0.3634
359 P A 0.0000
360 R A 0.0000
361 M A 0.0000
362 L A 0.1557
363 T A 0.0902
364 A A 0.0000
365 D A 0.0000
366 L A 0.0000
367 A A 0.0072
368 L A 0.0000
369 R A -0.8254
370 F A 1.6634
371 D A -0.0293
372 P A -0.6403
373 E A -1.8107
374 F A 0.0000
375 S A -0.4889
376 K A -1.7041
377 I A 0.0000
378 A A 0.0000
379 R A -2.0346
380 R A -2.1550
381 F A 0.0000
382 L A 0.0000
383 E A -1.9763
384 N A -1.2175
385 P A -0.6590
386 E A -2.1793
387 E A -2.1252
388 F A 0.0000
389 E A 0.0000
390 K A -1.2343
391 A A -0.2116
392 F A 0.0000
393 A A 0.0000
394 I A 0.7440
395 A A 0.0000
396 W A 0.0000
397 Y A 0.0000
398 K A -0.2194
399 L A 0.0000
400 T A 0.0000
401 H A 0.0000
402 R A 0.0000
403 D A 0.0000
404 M A 0.0000
405 G A 0.0000
406 P A 0.0000
407 K A 0.0000
408 D A 0.0000
409 C A 0.0000
410 Y A 0.0000
411 I A -0.2072
412 G A 0.0000
413 K A -1.4725
414 Y A 0.9307
415 V A 0.0000
416 P A -0.3946
417 E A -2.1649
418 E A -2.1579
419 T A -0.2806
420 F A 0.4218
421 A A 0.1880
422 W A 0.3015
423 Q A 0.0000
424 D A 0.0000
425 P A -0.0034
426 L A 0.0513
427 P A -0.5362
428 R A -2.1125
429 R A 0.0000
430 D A -1.5798
431 Y A 0.7333
432 E A -0.3839
433 L A 0.0944
434 V A 0.0000
435 D A -1.1618
436 E A -2.3298
437 K A -2.1205
438 D A -0.9295
439 V A 0.0000
440 E A -1.7132
441 E A -2.0721
442 L A 0.0000
443 K A -0.4507
444 R A -1.5114
445 R A -1.7696
446 I A 0.0000
447 L A 0.2084
448 A A 0.0741
449 S A -0.1877
450 G A -0.3753
451 L A 0.4844
452 S A -0.0488
453 L A 0.2349
454 S A -0.0339
455 Q A -0.1629
456 L A 0.0000
457 V A 0.0000
458 Y A 0.0000
459 F A 0.0000
460 A A 0.0000
461 W A 0.0000
462 A A 0.0082
463 S A 0.0000
464 A A 0.0000
465 S A 0.0000
466 T A -0.0229
467 Y A 0.0000
468 R A 0.0000
469 N A -0.1643
470 S A 0.0000
471 D A 0.0000
472 R A 0.0000
473 R A 0.0000
474 G A -0.0992
475 G A -0.0781
476 A A 0.0000
477 N A 0.0000
478 G A -0.3544
479 A A -0.1637
480 R A -0.7017
481 I A 0.0000
482 R A -1.5937
483 L A 0.6289
484 K A -1.4904
485 P A -0.5126
486 M A 0.0773
487 S A 0.0000
488 A A 0.1413
489 W A 0.1520
490 E A -1.6976
491 V A -0.0666
492 N A 0.0000
493 H A -0.3005
494 P A -0.4462
495 E A -1.9299
496 E A -0.8743
497 L A 0.0000
498 K A -2.0113
499 K A -2.0065
500 V A 0.0000
501 I A 0.0000
502 A A -0.1805
503 A A 0.0166
504 Y A 0.0000
505 E A -1.4093
506 K A -1.9011
507 I A 0.0000
508 Q A -0.3874
509 Q A -1.5313
510 E A -1.7480
511 F A 0.2137
512 N A -0.9616
513 E A -2.0421
514 G A -0.7978
515 A A -0.3940
516 K A -1.7826
517 G A -0.8007
518 S A -0.5898
519 E A -1.9216
520 K A -0.7232
521 R A -0.6249
522 I A 0.0000
523 S A 0.0256
524 I A 0.2137
525 A A 0.0000
526 D A 0.0000
527 L A 0.0000
528 I A 0.0000
529 V A 0.0000
530 L A 0.0000
531 G A 0.0000
532 G A 0.0000
533 I A 0.0000
534 A A 0.0000
535 A A 0.0000
536 V A 0.0000
537 E A 0.0000
538 E A -0.1877
539 A A 0.0000
540 A A 0.0000
541 R A -1.9558
542 R A -2.1805
543 A A -0.3735
544 G A -0.1086
545 F A 1.5811
546 S A 0.0615
547 V A 0.2181
548 K A -1.5954
549 V A 0.0000
550 P A -0.1908
551 F A 0.4468
552 I A 0.8480
553 P A 0.0000
554 G A 0.0000
555 R A 0.0000
556 V A 0.0000
557 D A -1.7695
558 A A 0.0000
559 Q A 0.0000
560 Q A -0.9383
561 E A -1.8708
562 H A 0.0000
563 V A 1.3563
564 D A -0.3540
565 E A -1.8563
566 E A -1.8969
567 F A 0.2469
568 Y A 0.0082
569 R A -1.7625
570 V A 0.0000
571 I A 0.0000
572 E A -1.3244
573 P A 0.0000
574 F A 0.0000
575 A A 0.0000
576 D A 0.0000
577 G A 0.0000
578 F A 0.0000
579 R A -0.2224
580 N A 0.0000
581 Y A 0.0000
582 F A 0.0000
583 R A 0.0000
584 Y A 0.1563
585 P A -0.3425
586 E A -2.1635
587 R A -2.1331
588 I A -0.1714
589 N A -0.7138
590 E A -2.1962
591 R A -2.2890
592 D A -2.0399
593 V A 0.1744
594 Y A 1.3582
595 T A 0.2175
596 T A -0.0143
597 P A 0.0000
598 E A 0.0000
599 Y A 0.0000
600 F A 0.1634
601 L A 0.0000
602 V A 0.0000
603 D A 0.0000
604 K A 0.0000
605 A A 0.0000
606 N A -0.1670
607 L A 0.0000
608 L A 0.0000
609 T A 0.0000
610 L A 0.0000
611 T A 0.0366
612 V A 0.2460
613 P A 0.0000
614 E A 0.0000
615 M A 0.0000
616 V A 0.0000
617 V A 0.0000
618 L A 0.0000
619 I A 0.0000
620 G A 0.0000
621 G A 0.0000
622 M A 0.0000
623 R A 0.0000
624 A A 0.0000
625 L A 0.0000
626 G A -0.0499
627 A A 0.0000
628 N A 0.0000
629 Y A 0.4705
630 S A -0.3011
631 H A -1.0416
632 S A -0.3547
633 D A -0.5362
634 Y A 0.1566
635 G A 0.0000
636 V A 0.1967
637 L A 0.0000
638 T A -0.3448
639 E A -2.1601
640 R A -2.1950
641 P A -0.4621
642 G A -0.1331
643 V A 0.2357
644 L A 0.0000
645 S A -0.0250
646 N A 0.0000
647 D A -0.4666
648 F A 0.0000
649 F A 0.0000
650 V A 0.2889
651 N A -0.3149
652 L A 0.1177
653 L A -0.0640
654 D A -1.5524
655 M A 0.7096
656 S A -0.0170
657 V A -0.0040
658 E A -1.6552
659 W A -0.1932
660 R A -1.7524
661 A A -0.3240
662 A A -0.3139
663 D A -2.1158
664 D A -1.8766
665 Y A 0.6481
666 R A -1.3627
667 Y A 0.9758
668 T A 0.2281
669 F A 0.0000
670 E A -0.4724
671 G A 0.0362
672 Y A 0.7292
673 D A -0.4716
674 R A -1.6384
675 K A -1.9668
676 S A -0.5587
677 G A -0.5572
678 E A -1.5710
679 L A 0.9582
680 R A -1.4349
681 W A 0.1039
682 R A -1.2107
683 A A 0.0000
684 T A 0.0000
685 R A -0.4265
686 V A 0.0000
687 D A 0.0000
688 L A 0.0000
689 I A 0.0000
690 L A 0.0000
691 G A 0.0000
692 H A -0.8905
693 H A -0.6271
694 D A -1.9563
695 E A -1.0982
696 L A 0.0000
697 R A -1.2434
698 A A -0.1269
699 V A 0.2543
700 A A 0.0000
701 E A -1.4648
702 V A 1.2866
703 Y A 0.4404
704 G A 0.0000
705 C A 0.1015
706 D A -2.0388
707 D A -2.1166
708 A A -0.6389
709 K A -1.1273
710 E A -2.2777
711 K A -2.0333
712 F A 0.0000
713 V A 0.0410
714 K A -0.8349
715 D A -0.3804
716 F A 0.0000
717 A A 0.0000
718 A A 0.0428
719 V A 0.0000
720 C A 0.0000
721 A A 0.0000
722 K A -0.8197
723 V A 0.0000
724 M A 0.0000
725 H A 0.0000
726 L A 0.0000
727 D A 0.0000
728 R A 0.0000
729 F A 0.0000
730 D A 0.0000
731 L A 0.2610
732 W A 0.0000
733 R A -1.8636
734 S A -0.6784
735 N A -1.6308
736 R A -2.3895
737 K A -1.7543
738 L A 1.4770
739 Y A 1.2874
740 K A -1.7927
741 E A -1.7698
742 I A 1.6716
743 T A 0.3250
744 A A 0.1468
745 G A -0.4782
746 L A 1.1290
747 R A -1.6372
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Laboratory of Theory of Biopolymers 2018