Project name: agrescan [mutate: VQ682B, LK571B] [mutate: KE571B, QG682B]

Status: done

Started: 2026-02-11 18:21:08
Settings
Chain sequence(s) A: AMAPPTLPPYFMKGSIIQLANGELKKVEDLKTEDFIQSAEISNDLKIDSSTVERIEDSHSPGVAVIQFAVGEHRAQVSVEVLVEYPFFVFGQGWSSCCPERTSQLFDLPCSKLSVGDVCISLTLK
C: AMAPPTLPPYFMKGSIIQLANGELKKVEDLKTEDFIQSAEISNDLKIDSSTVERIEDSHSPGVAVIQFAVGEHRAQVSVEVLVEYPFFVFGQGWSSCCPERTSQLFDLPCSKLSVGDVCISLTLK
B: AMAPPTKPPYFMKGSIIQLANGELKKVEDLKTEDFIQSAEISNDLKIDSSTVERIEDSHSPGVAVIQFAVGEHRAQVSVEVLVEYPFFVFGQGWSSCCPERTSQLFDLPCSKLSVGDQCISLTLK
D: AMAPPTLPPYFMKGSIIQLANGELKKVEDLKTEDFIQSAEISNDLKIDSSTVERIEDSHSPGVAVIQFAVGEHRAQVSVEVLVEYPFFVFGQGWSSCCPERTSQLFDLPCSKLSVGDVCISLTL
input PDB
Selected Chain(s) A,C,B,D
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Mutated residues QG682B,KE571B
Energy difference between WT (input) and mutated protein (by FoldX) 3.61344 kcal/mol

CAUTION: Your mutation/s can destabilize the protein structure

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 all 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                                                       (00:03:55)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:05:34)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:09:11)
[INFO]       Main:     Simulation completed successfully.                                          (00:09:16)
Show buried residues

Minimal score value
-3.1436
Maximal score value
1.072
Average score
-0.8322
Total score value
-415.2893

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
565 A A -0.3250
566 M A -0.3421
567 A A 0.0000
568 P A 0.0000
569 P A 0.0177
570 T A -0.0413
571 L A 0.0000
572 P A 0.0000
573 P A 0.0000
574 Y A 0.0000
575 F A 0.0000
576 M A -1.1261
577 K A -2.0193
578 G A 0.0000
579 S A 0.0000
580 I A -0.6846
581 I A 0.0000
582 Q A -1.3078
583 L A 0.0000
584 A A -0.9847
585 N A -1.6566
586 G A -1.5666
587 E A -1.4287
588 L A -0.1646
589 K A -1.2169
590 K A -1.6643
591 V A 0.0000
592 E A -2.1857
593 D A -2.7830
594 L A 0.0000
595 K A -2.4061
596 T A -1.3430
597 E A -2.1405
598 D A -2.3288
599 F A 0.0000
600 I A -1.0564
601 Q A -1.3864
602 S A -1.0940
603 A A 0.0000
604 E A -1.5051
605 I A 0.2192
606 S A -1.0900
607 N A -2.1133
608 D A -2.4382
609 L A 0.0000
610 K A -2.0924
611 I A -0.8781
612 D A -0.9284
613 S A -0.2812
614 S A 0.0000
615 T A -0.3131
616 V A 0.0000
617 E A -1.4885
618 R A -2.0634
619 I A -1.3651
620 E A -2.9056
621 D A -2.7520
622 S A -1.8135
623 H A -1.7167
624 S A -0.9964
625 P A -0.7250
626 G A -0.4995
627 V A -0.7298
628 A A 0.0000
629 V A -1.3795
630 I A 0.0000
631 Q A -1.4145
632 F A 0.0000
633 A A 0.0000
634 V A -1.4072
635 G A -1.9191
636 E A -2.9701
637 H A -2.8430
638 R A -3.0788
639 A A -1.9192
640 Q A -1.8257
641 V A -0.7747
642 S A -0.7387
643 V A 0.0000
644 E A -0.9684
645 V A 0.0000
646 L A 0.0526
647 V A -0.1286
648 E A 0.0000
649 Y A 0.2908
650 P A 0.0000
651 F A 0.0000
652 F A 0.0000
653 V A 0.0000
654 F A 1.0720
655 G A -0.4497
656 Q A -0.8787
657 G A -0.9227
658 W A 0.0000
659 S A 0.0000
660 S A 0.0000
661 C A -0.8135
662 C A -0.8179
663 P A -1.8064
664 E A -2.7374
665 R A -1.8399
666 T A 0.0000
667 S A -2.4823
668 Q A -2.4630
669 L A 0.0000
670 F A 0.0000
671 D A -2.9066
672 L A 0.0000
673 P A -1.5553
674 C A -1.2451
675 S A -1.3686
676 K A -1.9482
677 L A 0.0000
678 S A -0.0794
679 V A 0.7926
680 G A -0.0385
681 D A 0.0000
682 V A 0.8498
683 C A 0.0000
684 I A 0.0000
685 S A 0.0041
686 L A 0.0000
687 T A -0.8659
688 L A -1.3562
689 K A -2.4388
565 A B -0.2496
566 M B -0.1951
567 A B 0.0000
568 P B -0.0976
569 P B 0.0000
570 T B 0.0000
571 E B -0.3203 mutated: KE571B
572 P B 0.0000
573 P B -0.1845
574 Y B 0.0000
575 F B 0.0000
576 M B 0.0000
577 K B -1.6313
578 G B -1.3489
579 S B 0.0000
580 I B -1.0008
581 I B 0.0000
582 Q B -1.2266
583 L B 0.0000
584 A B -1.3341
585 N B -1.9562
586 G B -1.8870
587 E B -2.2957
588 L B -1.2282
589 K B -1.9410
590 K B -2.6125
591 V B 0.0000
592 E B -3.1436
593 D B -3.1088
594 L B 0.0000
595 K B -1.2872
596 T B 0.0000
597 E B -0.8504
598 D B -1.2489
599 F B 0.0000
600 I B -0.6242
601 Q B -1.4431
602 S B 0.0000
603 A B -1.2549
604 E B -1.8225
605 I B -0.6479
606 S B -1.0724
607 N B -2.0399
608 D B -2.0621
609 L B 0.0000
610 K B -1.3759
611 I B -0.4569
612 D B -0.7992
613 S B -0.5563
614 S B 0.0000
615 T B 0.0000
616 V B 0.0000
617 E B 0.0000
618 R B -1.3207
619 I B -1.1676
620 E B -2.8101
621 D B -2.8910
622 S B -2.0369
623 H B -1.6889
624 S B -1.1926
625 P B -0.8886
626 G B -0.5912
627 V B -1.0817
628 A B 0.0000
629 V B -1.6350
630 I B 0.0000
631 Q B -1.2868
632 F B 0.0000
633 A B 0.0000
634 V B -0.9896
635 G B -1.5975
636 E B -2.5607
637 H B -2.2977
638 R B -1.8745
639 A B -1.3552
640 Q B -1.4206
641 V B -0.5333
642 S B -0.8497
643 V B 0.0000
644 E B -1.9460
645 V B 0.0000
646 L B -0.0718
647 V B -0.1841
648 E B 0.0000
649 Y B 0.0000
650 P B 0.0000
651 F B 0.0000
652 F B 0.0000
653 V B 0.0000
654 F B -0.0551
655 G B 0.0000
656 Q B -0.7140
657 G B 0.0000
658 W B 0.0000
659 S B 0.0000
660 S B 0.0000
661 C B -0.8000
662 C B -0.9235
663 P B -1.7150
664 E B -2.8272
665 R B -2.0545
666 T B 0.0000
667 S B -2.2791
668 Q B -2.6280
669 L B 0.0000
670 F B 0.0000
671 D B -2.8767
672 L B 0.0000
673 P B -1.4645
674 C B -1.3895
675 S B -1.4684
676 K B -2.1038
677 L B 0.0000
678 S B -0.5158
679 V B -0.2658
680 G B -0.6833
681 D B 0.0000
682 G B -0.1747 mutated: QG682B
683 C B 0.0000
684 I B 0.0000
685 S B 0.0000
686 L B 0.0000
687 T B 0.0000
688 L B -1.3299
689 K B -2.1216
565 A C -0.1471
566 M C -0.2129
567 A C 0.0000
568 P C 0.0000
569 P C 0.0362
570 T C -0.0669
571 L C 0.0000
572 P C 0.0000
573 P C 0.0000
574 Y C 0.0000
575 F C 0.0000
576 M C 0.0000
577 K C -1.9119
578 G C -1.2302
579 S C 0.0000
580 I C -0.4579
581 I C 0.0000
582 Q C -1.2072
583 L C 0.0000
584 A C -0.8917
585 N C -1.8078
586 G C -1.8297
587 E C -2.0662
588 L C -0.5757
589 K C -1.4798
590 K C -1.8339
591 V C 0.0000
592 E C -2.2993
593 D C -2.8722
594 L C 0.0000
595 K C -2.6092
596 T C -1.3480
597 E C -1.4740
598 D C -1.7772
599 F C 0.0000
600 I C 0.0000
601 Q C -0.6988
602 S C 0.0000
603 A C 0.0000
604 E C -0.3813
605 I C 0.2448
606 S C -1.0584
607 N C -2.2038
608 D C -2.6990
609 L C -1.6411
610 K C -1.2787
611 I C 0.0000
612 D C -0.4607
613 S C -0.1171
614 S C 0.0000
615 T C -0.3997
616 V C 0.0000
617 E C -2.1141
618 R C -2.4781
619 I C -1.6801
620 E C -2.9718
621 D C -2.8365
622 S C -1.8640
623 H C -1.7630
624 S C -1.0669
625 P C -0.7843
626 G C -0.4751
627 V C -0.7230
628 A C 0.0000
629 V C -1.3796
630 I C 0.0000
631 Q C -1.7411
632 F C 0.0000
633 A C -1.3502
634 V C 0.0000
635 G C 0.0000
636 E C -1.1157
637 H C -1.4453
638 R C -1.2266
639 A C -1.1088
640 Q C -1.5247
641 V C -0.5558
642 S C -0.7546
643 V C 0.0000
644 E C -0.9368
645 V C 0.0000
646 L C 0.2310
647 V C -0.1707
648 E C 0.0000
649 Y C 0.0000
650 P C 0.0000
651 F C 0.0000
652 F C 0.0000
653 V C 0.0000
654 F C 0.0606
655 G C -0.8329
656 Q C -1.0885
657 G C -1.1485
658 W C 0.0000
659 S C 0.0000
660 S C 0.0000
661 C C -0.6957
662 C C -0.9417
663 P C -1.9014
664 E C -2.8635
665 R C -2.0208
666 T C 0.0000
667 S C -2.4414
668 Q C -2.4577
669 L C 0.0000
670 F C 0.0000
671 D C -2.8296
672 L C 0.0000
673 P C -1.4290
674 C C -1.2302
675 S C -1.2773
676 K C -1.9608
677 L C 0.0000
678 S C -0.3602
679 V C 0.1819
680 G C -0.4168
681 D C -0.1862
682 V C 0.3733
683 C C 0.0000
684 I C 0.0000
685 S C -0.0957
686 L C 0.0000
687 T C 0.0000
688 L C -1.2265
689 K C -2.6403
565 A D 0.0631
566 M D 0.1766
567 A D 0.0000
568 P D -0.0022
569 P D 0.0000
570 T D 0.0000
571 L D 0.0000
572 P D 0.0000
573 P D -0.1945
574 Y D 0.0000
575 F D 0.0000
576 M D 0.0000
577 K D -1.8380
578 G D -1.1911
579 S D 0.0000
580 I D -0.4682
581 I D 0.0000
582 Q D -1.0097
583 L D 0.0000
584 A D -0.8194
585 N D -1.3349
586 G D -1.6060
587 E D -2.0280
588 L D -0.8932
589 K D -1.6044
590 K D -1.6179
591 V D 0.0000
592 E D -2.4713
593 D D -2.7487
594 L D 0.0000
595 K D -2.7142
596 T D 0.0000
597 E D -2.2698
598 D D 0.0000
599 F D 0.0000
600 I D -1.0715
601 Q D -1.2821
602 S D 0.0000
603 A D -1.5102
604 E D -1.7083
605 I D 0.2512
606 S D -0.8632
607 N D -1.8145
608 D D -1.7033
609 L D -1.3748
610 K D -1.9792
611 I D -1.0158
612 D D -1.0322
613 S D -0.4281
614 S D 0.0000
615 T D -0.2857
616 V D 0.0000
617 E D -1.0764
618 R D -1.8099
619 I D -1.1620
620 E D -2.7322
621 D D -2.7754
622 S D -1.8495
623 H D -1.5473
624 S D -1.0377
625 P D -0.8116
626 G D -0.5928
627 V D 0.0000
628 A D 0.0000
629 V D -1.1952
630 I D 0.0000
631 Q D -1.2791
632 F D 0.0000
633 A D 0.0000
634 V D -1.2349
635 G D -1.7916
636 E D -2.8436
637 H D -2.8640
638 R D -2.9227
639 A D -1.8421
640 Q D -1.7232
641 V D -0.7843
642 S D -0.7256
643 V D 0.0000
644 E D -0.8779
645 V D 0.0000
646 L D 0.2230
647 V D -0.1146
648 E D 0.0000
649 Y D 0.0000
650 P D 0.0000
651 F D 0.0000
652 F D 0.0000
653 V D 0.0000
654 F D 0.3573
655 G D -0.9192
656 Q D -1.4158
657 G D -1.0698
658 W D 0.0000
659 S D 0.0000
660 S D 0.0000
661 C D -0.5810
662 C D -0.9092
663 P D -1.7141
664 E D -2.7927
665 R D -2.0255
666 T D 0.0000
667 S D -2.3247
668 Q D -2.5376
669 L D -1.7919
670 F D 0.0000
671 D D -2.8349
672 L D 0.0000
673 P D -1.3933
674 C D -1.4865
675 S D -1.4332
676 K D -1.9257
677 L D 0.0000
678 S D -0.0736
679 V D 0.7317
680 G D 0.0262
681 D D 0.0842
682 V D 0.5822
683 C D 0.0000
684 I D 0.0000
685 S D 0.0000
686 L D 0.0000
687 T D -0.5936
688 L D -0.4710
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Laboratory of Theory of Biopolymers 2018