Project name: invasin

Status: done

Started: 2024-04-18 19:39:54
Settings
Chain sequence(s) A: SFTLSVTVQQPQLTLTAAVIGDGAPANGKTAITVEFTVADFEGKPLAGQEVVITTNNGALPNKITEKTDANGVARIALTNTTDGVTVVTAEVEGQRQSVDTHFVKGTIAADKSTLAAVPTSIIADGLMASTITLELKDTYGDPQAGANVAFDTTLGNMGVITDHNDGTYSAPLTSTTLGVATVTVKVDGAAFSVPSVTVNFTADPIPDAGRSSFTVSTPDILADGTMSSTLSFVPVDKNGHFISGMQGLSFTQNGVPVSISPITEQPDSYTATVVGNTAGDVTITPQVDTLILSTLQKKISLFPVPTLTGILVNGQNFATDKGFPKTIFKNATFQLQMDNDVANNTQYEWSSSFTPNVSVNDQGQVTITYQTYSEVAVTAKSKKFPSYSVSYRFYPNRWIYDGGTSLVSSLEASRQCQGSDMSAVLESSRATNGTRAPDGTLWGEWGSLTAYSSDWQSGEYWVKKTSTDFETMNMDTGALVQGPAYLAFPLCALAI
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
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]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:02:35)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:38)
Show buried residues

Minimal score value
-3.298
Maximal score value
2.3701
Average score
-0.5992
Total score value
-297.1972

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
490 S A 0.7108
491 F A 2.1233
492 T A 1.7013
493 L A 2.2592
494 S A 1.5508
495 V A 2.3701
496 T A 1.2960
497 V A 1.2988
498 Q A -1.1135
499 Q A -1.7994
500 P A -1.2936
501 Q A -1.1269
502 L A 0.1777
503 T A -0.2226
504 L A -0.4199
505 T A -0.3058
506 A A -0.3765
507 A A -0.0411
508 V A 0.2168
509 I A 0.9359
510 G A -0.4348
511 D A -1.4208
512 G A -0.9253
513 A A 0.0000
514 P A -1.0809
515 A A -1.5344
516 N A -1.4296
517 G A -1.1028
518 K A -1.8961
519 T A -1.1861
520 A A -0.4583
521 I A 0.0000
522 T A -0.1749
523 V A 0.0000
524 E A -0.8584
525 F A 0.0000
526 T A -0.5261
527 V A 0.0000
528 A A -0.7526
529 D A -0.7729
530 F A 0.3145
531 E A -1.7209
532 G A -1.5960
533 K A -2.3852
534 P A -1.5190
535 L A -0.5694
536 A A -1.1245
537 G A -1.6587
538 Q A -2.1063
539 E A -3.1969
540 V A 0.0000
541 V A -1.3708
542 I A 0.0000
543 T A -1.0605
544 T A 0.0000
545 N A -1.5146
546 N A -1.1828
547 G A -1.1034
548 A A 0.0000
549 L A 0.4326
550 P A -0.3809
551 N A -1.9292
552 K A -1.9686
553 I A -1.0301
554 T A -1.5076
555 E A -2.4869
556 K A -3.2868
557 T A 0.0000
558 D A -1.6182
559 A A -0.9123
560 N A -1.5179
561 G A 0.0000
562 V A -1.2830
563 A A 0.0000
564 R A -2.3599
565 I A 0.0000
566 A A -0.0097
567 L A 0.0000
568 T A -0.2909
569 N A 0.0000
570 T A -0.9977
571 T A -1.2168
572 D A -2.0877
573 G A -1.0441
574 V A -0.1454
575 T A 0.0000
576 V A -0.2578
577 V A 0.0000
578 T A -1.0467
579 A A 0.0000
580 E A -2.4566
581 V A 0.0000
582 E A -2.9760
583 G A -2.3977
584 Q A -2.7276
585 R A -3.0425
586 Q A -1.6726
587 S A -0.9267
588 V A -0.4470
589 D A -0.9751
590 T A 0.0000
591 H A -1.2168
592 F A 0.0000
593 V A -0.9835
594 K A -1.9776
595 G A 0.0000
596 T A -0.1743
597 I A -0.2545
598 A A -0.8121
599 A A -1.3968
600 D A -2.5117
601 K A -2.3302
602 S A -1.6387
603 T A -1.0474
604 L A 0.0000
605 A A 0.2753
606 A A 0.0000
607 V A 1.6347
608 P A 0.7870
609 T A 0.3407
610 S A -0.0281
611 I A 0.0000
612 I A 0.4892
613 A A 0.0000
614 D A -0.1630
615 G A 0.3011
616 L A 1.6377
617 M A 1.1951
618 A A 0.6390
619 S A 0.0000
620 T A 0.5110
621 I A 0.0000
622 T A 0.0496
623 L A 0.0000
624 E A -1.4205
625 L A 0.0000
626 K A -1.3080
627 D A 0.0000
628 T A -0.3941
629 Y A 0.5955
630 G A -0.5362
631 D A -1.1700
632 P A -1.5198
633 Q A -1.4058
634 A A -1.9504
635 G A -1.6848
636 A A -1.5697
637 N A -2.1929
638 V A -1.1904
639 A A -0.7827
640 F A 0.0000
641 D A -1.7614
642 T A -0.7484
643 T A -0.2154
644 L A 0.0074
645 G A -0.4578
646 N A -1.2847
647 M A -0.3314
648 G A 0.4819
649 V A 1.7939
650 I A 1.1284
651 T A 0.0550
652 D A -1.5548
653 H A -2.0982
654 N A -2.7938
655 D A -3.0374
656 G A 0.0000
657 T A -1.6931
658 Y A 0.0000
659 S A 0.0482
660 A A 0.0000
661 P A 0.4836
662 L A 0.0000
663 T A -0.0091
664 S A 0.0000
665 T A -0.1563
666 T A 0.1968
667 L A 0.7437
668 G A 0.5946
669 V A 1.1347
670 A A 0.0000
671 T A -0.0272
672 V A 0.0000
673 T A -0.8021
674 V A 0.0000
675 K A -1.6508
676 V A 0.0000
677 D A -2.6313
678 G A -1.7244
679 A A -1.0252
680 A A -0.7080
681 F A -0.3806
682 S A -0.5805
683 V A 0.0000
684 P A -0.5304
685 S A -0.4047
686 V A 0.2088
687 T A 0.2626
688 V A 0.0000
689 N A -0.1248
690 F A 0.0000
691 T A 0.1067
692 A A 0.0000
693 D A 0.0000
694 P A 0.3888
695 I A 1.4552
696 P A 0.0000
697 D A -1.3332
698 A A -0.6950
699 G A -1.6822
700 R A -2.5928
701 S A 0.0000
702 S A -0.6020
703 F A 0.0000
704 T A -0.2709
705 V A -0.4800
706 S A -0.2998
707 T A -0.5634
708 P A -1.1691
709 D A -1.0471
710 I A 0.0000
711 L A 0.0000
712 A A 0.0000
713 D A -0.7754
714 G A -0.8663
715 T A -0.4034
716 M A -0.2182
717 S A -0.0962
718 S A 0.0000
719 T A -0.0522
720 L A 0.0000
721 S A -0.2965
722 F A 0.0000
723 V A -0.3526
724 P A 0.0000
725 V A -0.8687
726 D A 0.0000
727 K A -2.3921
728 N A -1.9964
729 G A -1.6935
730 H A -0.8164
731 F A -0.5141
732 I A 0.0000
733 S A -1.0326
734 G A -0.9896
735 M A -0.7190
736 Q A -1.7551
737 G A -1.5974
738 L A -0.6791
739 S A -0.4875
740 F A 0.0000
741 T A -0.5446
742 Q A -1.7144
743 N A -2.1468
744 G A -1.7179
745 V A -1.0076
746 P A -0.9088
747 V A 0.0000
748 S A -0.2905
749 I A 0.2531
750 S A 0.1280
751 P A -0.0986
752 I A 0.1116
753 T A -0.6208
754 E A -1.8605
755 Q A -1.7878
756 P A -1.6066
757 D A -2.1151
758 S A -1.2623
759 Y A 0.0000
760 T A -0.4717
761 A A 0.0000
762 T A 0.1280
763 V A 0.0000
764 V A -0.1362
765 G A 0.0000
766 N A -1.4241
767 T A -0.7606
768 A A -0.3842
769 G A -0.7380
770 D A -1.7762
771 V A 0.0000
772 T A -2.1517
773 I A 0.0000
774 T A 0.0000
775 P A 0.0000
776 Q A -0.1413
777 V A 0.0000
778 D A -1.6274
779 T A -0.4051
780 L A 0.8242
781 I A 1.0819
782 L A 0.0000
783 S A -0.0804
784 T A -0.3425
785 L A -0.5073
786 Q A -1.6375
787 K A -2.0476
788 K A -2.8643
789 I A 0.0000
790 S A -1.0988
791 L A 0.0000
792 F A 0.2086
793 P A -0.0572
794 V A 0.1995
795 P A 0.0000
796 T A -0.2933
797 L A -0.5570
798 T A -1.0903
799 G A 0.0000
800 I A 0.0000
801 L A -0.5852
802 V A 0.0000
803 N A -1.1325
804 G A -1.2498
805 Q A -1.5178
806 N A -1.5899
807 F A 0.0000
808 A A -1.1676
809 T A -1.6962
810 D A -2.7486
811 K A -2.8036
812 G A -1.7536
813 F A 0.0000
814 P A 0.0000
815 K A -0.6758
816 T A 0.0000
817 I A 0.0000
818 F A 0.0000
819 K A -2.0190
820 N A -1.7329
821 A A 0.0000
822 T A -0.6306
823 F A 0.0000
824 Q A -0.5145
825 L A 0.0000
826 Q A 0.0000
827 M A 0.0000
828 D A -1.6767
829 N A -2.1478
830 D A -1.8970
831 V A -0.7376
832 A A -0.8277
833 N A -1.4011
834 N A 0.0000
835 T A -1.8933
836 Q A -2.8419
837 Y A 0.0000
838 E A -3.2980
839 W A -2.1004
840 S A -1.0533
841 S A -0.4575
842 S A -0.7209
843 F A -0.2334
844 T A -0.1769
845 P A -0.2267
846 N A -0.2342
847 V A 0.0000
848 S A -0.3869
849 V A -1.0300
850 N A -2.0194
851 D A -2.9577
852 Q A -1.9776
853 G A 0.0000
854 Q A -1.0854
855 V A 0.0000
856 T A -0.6710
857 I A 0.0000
858 T A -0.6528
859 Y A 0.0640
860 Q A 0.2441
861 T A 0.0000
862 Y A 1.1919
863 S A -0.0139
864 E A -1.5871
865 V A 0.0000
866 A A -1.1046
867 V A 0.0000
868 T A -0.8709
869 A A 0.0000
870 K A -2.2740
871 S A 0.0000
872 K A -3.2361
873 K A -2.5785
874 F A 0.0000
875 P A -1.5644
876 S A -0.7525
877 Y A -0.5833
878 S A -0.8521
879 V A -0.1579
880 S A -0.6544
881 Y A 0.0000
882 R A -2.2411
883 F A 0.0000
884 Y A 0.1785
885 P A 0.0000
886 N A -0.2474
887 R A -0.0812
888 W A 0.0000
889 I A 0.0000
890 Y A -0.6072
891 D A -1.2848
892 G A -1.0701
893 G A -0.5678
894 T A -0.4603
895 S A 0.3874
896 L A 1.5515
897 V A 1.2011
898 S A 0.8785
899 S A 0.3166
900 L A 0.4189
901 E A -1.1175
902 A A 0.0000
903 S A -1.4197
904 R A -2.8003
905 Q A -2.3919
906 C A 0.0000
907 Q A -2.4012
908 G A -1.6586
909 S A -0.8981
910 D A -1.0161
911 M A 0.1115
912 S A 0.0000
913 A A -0.8313
914 V A 0.0000
915 L A 0.0000
916 E A -1.6505
917 S A 0.0000
918 S A -1.2342
919 R A -1.4606
920 A A 0.0000
921 T A -1.1521
922 N A -1.3198
923 G A -1.0573
924 T A -0.7006
925 R A -0.9981
926 A A -1.1545
927 P A 0.0000
928 D A -2.2442
929 G A 0.0000
930 T A -1.1350
931 L A 0.0000
932 W A -0.4380
933 G A 0.0000
934 E A 0.0000
935 W A 0.0000
936 G A 0.0000
937 S A -0.5214
938 L A 0.0000
939 T A -0.6945
940 A A -0.3269
941 Y A -0.7015
942 S A -1.1855
943 S A -1.1728
944 D A -2.4320
945 W A 0.0000
946 Q A -1.2851
947 S A -1.0103
948 G A -0.6551
949 E A 0.0503
950 Y A 0.0000
951 W A 0.0000
952 V A 0.0000
953 K A -1.9045
954 K A -2.7144
955 T A -1.6925
956 S A -1.1071
957 T A -0.9783
958 D A -2.2726
959 F A -1.3606
960 E A 0.0000
961 T A 0.0000
962 M A 0.0000
963 N A -0.6613
964 M A 0.0000
965 D A -1.2086
966 T A -0.8635
967 G A 0.0000
968 A A -0.4288
969 L A 0.0191
970 V A 0.3727
971 Q A -0.9182
972 G A -0.1516
973 P A -0.0567
974 A A 0.6900
975 Y A 1.9586
976 L A 2.3691
977 A A 0.0000
978 F A 0.3528
979 P A 0.0000
980 L A 0.0000
981 C A 0.0000
982 A A 0.0000
983 L A 0.1373
984 A A 0.4470
985 I A 1.0557
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Laboratory of Theory of Biopolymers 2018