Project name: agrescan [mutate: VQ682B, LK571B]

Status: done

Started: 2026-02-11 18:10:11
Settings
Chain sequence(s) A: AMAPPTLPPYFMKGSIIQLANGELKKVEDLKTEDFIQSAEISNDLKIDSSTVERIEDSHSPGVAVIQFAVGEHRAQVSVEVLVEYPFFVFGQGWSSCCPERTSQLFDLPCSKLSVGDVCISLTLK
C: AMAPPTLPPYFMKGSIIQLANGELKKVEDLKTEDFIQSAEISNDLKIDSSTVERIEDSHSPGVAVIQFAVGEHRAQVSVEVLVEYPFFVFGQGWSSCCPERTSQLFDLPCSKLSVGDVCISLTLK
B: AMAPPTLPPYFMKGSIIQLANGELKKVEDLKTEDFIQSAEISNDLKIDSSTVERIEDSHSPGVAVIQFAVGEHRAQVSVEVLVEYPFFVFGQGWSSCCPERTSQLFDLPCSKLSVGDVCISLTLK
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 VQ682B,LK571B
Energy difference between WT (input) and mutated protein (by FoldX) 1.85866 kcal/mol

CAUTION: Your mutation/s can destabilize the protein structure

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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                                                       (00:04:03)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:05:16)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:09:30)
[INFO]       Main:     Simulation completed successfully.                                          (00:09:35)
Show buried residues

Minimal score value
-3.1459
Maximal score value
1.0694
Average score
-0.8309
Total score value
-414.6368

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 -0.3368
566 M A -0.3512
567 A A 0.0000
568 P A 0.0000
569 P A 0.0257
570 T A -0.0330
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 -1.1479
577 K A -2.0708
578 G A 0.0000
579 S A 0.0000
580 I A -0.6847
581 I A 0.0000
582 Q A -1.2960
583 L A 0.0000
584 A A -0.9764
585 N A -1.6452
586 G A -1.5492
587 E A -1.3927
588 L A -0.1429
589 K A -1.1992
590 K A -1.6690
591 V A 0.0000
592 E A -2.2002
593 D A -2.7899
594 L A 0.0000
595 K A -2.4185
596 T A -1.3490
597 E A -2.1441
598 D A -2.3264
599 F A 0.0000
600 I A -1.0468
601 Q A -1.3875
602 S A -1.0957
603 A A 0.0000
604 E A -1.5653
605 I A 0.1516
606 S A -1.2583
607 N A -2.3584
608 D A -2.9387
609 L A 0.0000
610 K A -2.1838
611 I A -0.8268
612 D A -0.8376
613 S A -0.2612
614 S A 0.0000
615 T A -0.3662
616 V A 0.0000
617 E A -1.5313
618 R A -2.0870
619 I A -1.3801
620 E A -2.9089
621 D A -2.7534
622 S A -1.8143
623 H A -1.7167
624 S A -0.9966
625 P A -0.7242
626 G A -0.4982
627 V A -0.7303
628 A A 0.0000
629 V A -1.3821
630 I A 0.0000
631 Q A -1.4514
632 F A 0.0000
633 A A 0.0000
634 V A 0.0000
635 G A -1.9761
636 E A -2.9953
637 H A -2.8762
638 R A -3.1459
639 A A -1.9916
640 Q A -1.8785
641 V A -0.8186
642 S A -0.7466
643 V A 0.0000
644 E A -0.9689
645 V A 0.0000
646 L A 0.0502
647 V A -0.1333
648 E A 0.0000
649 Y A 0.2882
650 P A 0.0000
651 F A 0.0000
652 F A 0.0000
653 V A 0.0000
654 F A 1.0694
655 G A -0.4524
656 Q A -0.8811
657 G A -0.9263
658 W A 0.0000
659 S A 0.0000
660 S A 0.0000
661 C A -0.8184
662 C A -0.8260
663 P A -1.8076
664 E A -2.7350
665 R A -1.8355
666 T A 0.0000
667 S A -2.4783
668 Q A -2.4400
669 L A 0.0000
670 F A 0.0000
671 D A -2.9155
672 L A 0.0000
673 P A -1.5601
674 C A -1.2463
675 S A -1.3689
676 K A -1.9493
677 L A 0.0000
678 S A -0.0859
679 V A 0.7777
680 G A -0.0498
681 D A 0.0000
682 V A 0.8369
683 C A 0.0000
684 I A 0.0000
685 S A 0.0531
686 L A 0.0000
687 T A -0.9023
688 L A -1.4753
689 K A -2.5617
565 A B -0.2953
566 M B -0.2433
567 A B 0.0000
568 P B 0.0000
569 P B 0.0000
570 T B 0.0000
571 K B -0.2958 mutated: LK571B
572 P B 0.0000
573 P B -0.1747
574 Y B 0.0000
575 F B 0.0000
576 M B 0.0000
577 K B -1.6303
578 G B -1.3478
579 S B 0.0000
580 I B -0.9997
581 I B 0.0000
582 Q B -1.2349
583 L B 0.0000
584 A B -1.3022
585 N B -1.9206
586 G B -1.8862
587 E B -2.2736
588 L B -1.2278
589 K B -1.9174
590 K B -2.6109
591 V B 0.0000
592 E B -3.1377
593 D B -3.0870
594 L B 0.0000
595 K B -1.1859
596 T B 0.0000
597 E B 0.0000
598 D B 0.0000
599 F B 0.0000
600 I B -0.4698
601 Q B -1.2174
602 S B 0.0000
603 A B -1.1827
604 E B -1.8063
605 I B -0.6415
606 S B -1.0839
607 N B -2.0498
608 D B -2.0709
609 L B 0.0000
610 K B -1.3965
611 I B -0.4470
612 D B -0.7863
613 S B -0.5585
614 S B 0.0000
615 T B 0.0000
616 V B 0.0000
617 E B 0.0000
618 R B -1.3409
619 I B -1.1830
620 E B -2.8201
621 D B -2.8969
622 S B -2.0458
623 H B -1.6907
624 S B -1.2023
625 P B -0.8927
626 G B -0.5967
627 V B -1.1004
628 A B 0.0000
629 V B -1.6570
630 I B 0.0000
631 Q B -1.3037
632 F B 0.0000
633 A B 0.0000
634 V B -0.9640
635 G B -1.5696
636 E B -2.5413
637 H B -2.2821
638 R B -1.8350
639 A B -1.3399
640 Q B -1.4134
641 V B -0.5305
642 S B -0.8644
643 V B 0.0000
644 E B -1.9934
645 V B 0.0000
646 L B -0.0848
647 V B -0.1967
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 0.0000
655 G B 0.0000
656 Q B -0.8005
657 G B 0.0000
658 W B 0.0000
659 S B 0.0000
660 S B 0.0000
661 C B -0.8015
662 C B -0.9248
663 P B -1.7144
664 E B -2.8255
665 R B -2.0521
666 T B 0.0000
667 S B -2.2780
668 Q B -2.6812
669 L B 0.0000
670 F B 0.0000
671 D B -2.8753
672 L B 0.0000
673 P B -1.4630
674 C B -1.3879
675 S B -1.4675
676 K B -2.1034
677 L B 0.0000
678 S B -0.5307
679 V B -0.2798
680 G B -0.6914
681 D B 0.0000
682 Q B -0.3433 mutated: VQ682B
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 -1.3349
689 K B -2.1307
565 A C -0.1469
566 M C -0.2113
567 A C 0.0000
568 P C 0.0000
569 P C 0.0745
570 T C 0.0241
571 L C 0.1958
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 -1.9373
578 G C -1.2419
579 S C 0.0000
580 I C -0.4644
581 I C 0.0000
582 Q C -1.2227
583 L C 0.0000
584 A C -0.9023
585 N C -1.8238
586 G C -1.8542
587 E C -2.1163
588 L C -0.6077
589 K C -1.4929
590 K C -1.8386
591 V C 0.0000
592 E C -2.2989
593 D C -2.8715
594 L C 0.0000
595 K C -2.6117
596 T C -1.3327
597 E C -1.4303
598 D C -1.7685
599 F C 0.0000
600 I C 0.0000
601 Q C -0.6715
602 S C 0.0000
603 A C 0.0000
604 E C -0.3942
605 I C 0.2448
606 S C -1.0581
607 N C -2.2037
608 D C -2.6993
609 L C -1.6412
610 K C -1.3041
611 I C 0.0000
612 D C -0.4894
613 S C -0.1308
614 S C 0.0000
615 T C -0.3960
616 V C 0.0000
617 E C -2.0863
618 R C -2.4543
619 I C -1.6731
620 E C -2.9707
621 D C -2.8388
622 S C -1.8647
623 H C -1.7637
624 S C -1.0672
625 P C -0.7890
626 G C -0.4850
627 V C -0.7082
628 A C 0.0000
629 V C -1.3788
630 I C 0.0000
631 Q C -1.7414
632 F C 0.0000
633 A C -1.3323
634 V C 0.0000
635 G C 0.0000
636 E C -1.1006
637 H C -1.4130
638 R C -1.1956
639 A C -1.0945
640 Q C -1.5180
641 V C -0.5555
642 S C -0.7548
643 V C 0.0000
644 E C -0.9359
645 V C 0.0000
646 L C 0.3025
647 V C -0.1228
648 E C 0.0000
649 Y C 0.3022
650 P C 0.0000
651 F C 0.0000
652 F C 0.0000
653 V C 0.0000
654 F C 0.0555
655 G C -0.8380
656 Q C -1.0920
657 G C -1.1475
658 W C 0.0000
659 S C 0.0000
660 S C 0.0000
661 C C -0.6633
662 C C -0.9130
663 P C -1.8789
664 E C -2.8603
665 R C -2.0040
666 T C 0.0000
667 S C -2.4414
668 Q C -2.4573
669 L C 0.0000
670 F C 0.0000
671 D C -2.8353
672 L C 0.0000
673 P C -1.4305
674 C C -1.2138
675 S C -1.2765
676 K C -1.9593
677 L C 0.0000
678 S C -0.3608
679 V C 0.1834
680 G C -0.4165
681 D C -0.1940
682 V C 0.3567
683 C C 0.0000
684 I C 0.0000
685 S C -0.0848
686 L C 0.0000
687 T C 0.0000
688 L C -1.2289
689 K C -2.6410
565 A D 0.0671
566 M D 0.1840
567 A D 0.0000
568 P D 0.0000
569 P D 0.0000
570 T D 0.0000
571 L D 0.0000
572 P D 0.0000
573 P D -0.1740
574 Y D 0.0000
575 F D 0.0000
576 M D 0.0000
577 K D -1.8396
578 G D -1.1942
579 S D 0.0000
580 I D -0.4742
581 I D 0.0000
582 Q D -1.0070
583 L D 0.0000
584 A D -0.8172
585 N D -1.3285
586 G D -1.5878
587 E D -1.9860
588 L D -0.8756
589 K D -1.6040
590 K D -1.6241
591 V D 0.0000
592 E D -2.4811
593 D D -2.7575
594 L D 0.0000
595 K D -2.7313
596 T D 0.0000
597 E D -2.2750
598 D D 0.0000
599 F D 0.0000
600 I D -1.0737
601 Q D -1.2836
602 S D 0.0000
603 A D -1.5136
604 E D -1.7097
605 I D 0.2492
606 S D -0.8683
607 N D -1.8200
608 D D -1.7143
609 L D -1.3852
610 K D -1.9847
611 I D -1.0141
612 D D -1.0233
613 S D -0.4222
614 S D 0.0000
615 T D -0.3330
616 V D 0.0000
617 E D -1.2501
618 R D -1.8989
619 I D -1.2040
620 E D -2.7343
621 D D -2.7763
622 S D -1.8502
623 H D -1.5472
624 S D -1.0370
625 P D -0.8103
626 G D -0.5901
627 V D 0.0000
628 A D 0.0000
629 V D -1.1965
630 I D 0.0000
631 Q D -1.3373
632 F D 0.0000
633 A D -1.4876
634 V D -1.2337
635 G D -1.7885
636 E D -2.8414
637 H D -2.8639
638 R D -2.9218
639 A D -1.8411
640 Q D -1.7459
641 V D -0.8018
642 S D -0.7419
643 V D 0.0000
644 E D -0.8784
645 V D 0.0000
646 L D 0.2231
647 V D -0.1178
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 0.3543
655 G D -0.9223
656 Q D -1.4183
657 G D -1.0741
658 W D 0.0000
659 S D 0.0000
660 S D 0.0000
661 C D -0.5833
662 C D -0.9137
663 P D -1.7181
664 E D -2.7992
665 R D -2.0393
666 T D 0.0000
667 S D -2.3294
668 Q D -2.5422
669 L D -1.7958
670 F D 0.0000
671 D D -2.8377
672 L D 0.0000
673 P D -1.3942
674 C D -1.4879
675 S D -1.4308
676 K D -1.9275
677 L D 0.0000
678 S D -0.1122
679 V D 0.6461
680 G D -0.0315
681 D D 0.0473
682 V D 0.5614
683 C D 0.0000
684 I D 0.0000
685 S D 0.0000
686 L D 0.0000
687 T D -0.5826
688 L D -0.4957
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Laboratory of Theory of Biopolymers 2018