Project name: 4bcx [mutate: LE739A, CS713A]

Chain sequence(s)	A: PIPDLKVFEREGVQLNLSFIRPPENPALLLITITATNFSEGDVTHFICQAAVPKSLQLQLQAPSGNTVPARGGLPITQLFRILNPNKAPLRLKLRLTYDHFHQSVQEIFEVNNLPVESWQ
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	LE739A,CS713A
Energy difference between WT (input) and mutated protein (by FoldX)	0.603833 kcal/mol

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:00)
[INFO]       FoldX:    Building mutant model                                                       (00:00:24)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:30)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:00:52)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:53)

• Minimal score value: -3.3437
• Maximal score value: 0.6467
• Average score: -1.0345
• Total score value: -124.1431

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
666	P	A	-0.4099
667	I	A	-0.3459
668	P	A	-0.9296
669	D	A	-1.9253
670	L	A	-1.7514
671	K	A	-2.2982
672	V	A	-1.6301
673	F	A	0.0000
674	E	A	-3.3025
675	R	A	-3.3437
676	E	A	-3.0449
677	G	A	-2.0589
678	V	A	0.0000
679	Q	A	-1.8204
680	L	A	0.0000
681	N	A	-1.5143
682	L	A	0.0000
683	S	A	-0.5473
684	F	A	0.0000
685	I	A	0.6467
686	R	A	-1.0098
687	P	A	-1.0606
688	P	A	-1.5372
689	E	A	-2.4891
690	N	A	-1.9578
691	P	A	-1.6878
692	A	A	-1.3930
693	L	A	0.0000
694	L	A	0.0000
695	L	A	0.2976
696	I	A	0.0000
697	T	A	-0.1035
698	I	A	0.0000
699	T	A	-0.5848
700	A	A	0.0000
701	T	A	-0.8930
702	N	A	0.0000
703	F	A	-0.8217
704	S	A	-1.9136
705	E	A	-2.6783
706	G	A	-2.1435
707	D	A	-2.4754
708	V	A	0.0000
709	T	A	-1.2741
710	H	A	-1.1632
711	F	A	0.0000
712	I	A	-0.0071
713	S	A	0.0000	mutated: CS713A
714	Q	A	-0.7411
715	A	A	-0.7355
716	A	A	-1.1755
717	V	A	-1.2341
718	P	A	-1.5730
719	K	A	-1.9778
720	S	A	-1.7111
721	L	A	0.0000
722	Q	A	-1.7420
723	L	A	-0.9863
724	Q	A	-1.2811
725	L	A	-0.3093
726	Q	A	-0.9031
727	A	A	-0.3910
728	P	A	-0.2679
729	S	A	-0.5753
730	G	A	-0.6441
731	N	A	-0.9384
732	T	A	-1.2889
733	V	A	0.0000
734	P	A	-1.9622
735	A	A	-2.3621
736	R	A	-2.6653
737	G	A	-1.8450
738	G	A	-1.8648
739	E	A	-2.2897	mutated: LE739A
740	P	A	-1.3216
741	I	A	0.0000
742	T	A	-0.5414
743	Q	A	0.0000
744	L	A	-0.1111
745	F	A	0.0000
746	R	A	-1.1008
747	I	A	0.0000
748	L	A	-0.9099
749	N	A	0.0000
750	P	A	-1.6913
751	N	A	-2.3429
752	K	A	-2.7681
753	A	A	-2.0055
754	P	A	-1.3528
755	L	A	0.0000
756	R	A	-2.5392
757	L	A	0.0000
758	K	A	-1.8975
759	L	A	0.0000
760	R	A	-1.1121
761	L	A	0.0000
762	T	A	-0.8087
763	Y	A	0.0000
764	D	A	-1.6131
765	H	A	0.0000
766	F	A	-0.7481
767	H	A	-1.5284
768	Q	A	-1.7387
769	S	A	-1.4521
770	V	A	0.0000
771	Q	A	-1.5672
772	E	A	-0.9800
773	I	A	0.0322
774	F	A	-0.3647
775	E	A	-2.0187
776	V	A	0.0000
777	N	A	-2.4540
778	N	A	-1.9146
779	L	A	-1.3206
780	P	A	-0.6428
781	V	A	0.0286
782	E	A	-1.0815
783	S	A	0.0000
784	W	A	-1.5627
785	Q	A	-2.0776