Project name: MR_LBD_zebrafish [mutate: VT724A, CT725A, LS730A, VT735A, FN737A, CS794A, AS830A, VK836A, VT846A, YR852A, VT883A, WS904A, FH908A, AS916A, VT947A, KR969A, IE781A] [mutate: EI781A]

Chain sequence(s)	A: TTSVLESIEPETVNAGYDNTQPDTTDHLLTSLNQLAGKQMIRVVKWAKVLPGFRSLPEEDQITLIQYSWMSLSSFSLSWRSYKHTNAQMLYFAPDLVFNEERMQQSSMYDLCKGMRQVSQEFTRLQLTREEYLAMKVLLLLSTVPKDGLKNQGAFEEMRTNYIKELRRSVGKATNNSGQTSQRFHQLTKLLDSTHDLVRSLLDFCFYTFRESQALKVEFPEMLTEIISDQIPKVESGQTHTLYFHRK
Selected Chain(s)	A
Distance of aggregation	5 Å
FoldX usage	Yes
pH calculations	No
alphaCutter usage	No
Dynamic mode	No
Automated mutations	No
Mutated residues	EI781A
Energy difference between WT (input) and mutated protein (by FoldX)	0.41833 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 minimization                                          (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:01:28)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:59)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:00)

• Minimal score value: -2.1893
• Maximal score value: 1.7418
• Average score: -0.4033
• Total score value: -99.6089

The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.

residue index	residue name	chain	Aggrescan4D score	mutation
724	T	A	0.0388
725	T	A	-0.0599
726	S	A	-0.0586
727	V	A	0.8300
728	L	A	0.0000
729	E	A	-1.0068
730	S	A	-0.3384
731	I	A	0.1334
732	E	A	-0.4883
733	P	A	-0.4796
734	E	A	-1.8345
735	T	A	-0.3200
736	V	A	-0.0171
737	N	A	-1.2335
738	A	A	0.0000
739	G	A	-0.4663
740	Y	A	0.0000
741	D	A	-0.9808
742	N	A	-1.4215
743	T	A	-0.4852
744	Q	A	-1.1214
745	P	A	-0.5120
746	D	A	-0.4210
747	T	A	-0.0931
748	T	A	-0.1559
749	D	A	-0.7835
750	H	A	-0.3269
751	L	A	0.0000
752	L	A	0.0000
753	T	A	-0.1923
754	S	A	0.0000
755	L	A	0.0000
756	N	A	-0.2376
757	Q	A	-0.5492
758	L	A	0.0000
759	A	A	-0.0053
760	G	A	0.0000
761	K	A	-0.4810
762	Q	A	-0.2258
763	M	A	0.0000
764	I	A	1.7418
765	R	A	-0.5502
766	V	A	0.0000
767	V	A	0.2753
768	K	A	-1.5969
769	W	A	0.0000
770	A	A	0.0000
771	K	A	-0.5844
772	V	A	0.4242
773	L	A	0.0000
774	P	A	-0.1760
775	G	A	-0.3353
776	F	A	0.0000
777	R	A	-1.8820
778	S	A	-0.5414
779	L	A	0.0000
780	P	A	0.2694
781	I	A	1.3620	mutated: EI781A
782	E	A	-1.3298
783	D	A	0.0000
784	Q	A	0.0000
785	I	A	1.1028
786	T	A	0.2196
787	L	A	0.0000
788	I	A	0.0000
789	Q	A	-0.1476
790	Y	A	0.0000
791	S	A	0.0000
792	W	A	0.0000
793	M	A	0.1145
794	S	A	0.0000
795	L	A	0.0000
796	S	A	-0.0394
797	S	A	0.0000
798	F	A	0.0000
799	S	A	0.0000
800	L	A	0.0000
801	S	A	0.0000
802	W	A	0.0806
803	R	A	-0.2183
804	S	A	0.0000
805	Y	A	-0.2760
806	K	A	-1.8462
807	H	A	-1.2982
808	T	A	-0.4112
809	N	A	-1.2520
810	A	A	0.0000
811	Q	A	-1.1280
812	M	A	0.1827
813	L	A	0.0000
814	Y	A	0.2388
815	F	A	0.2162
816	A	A	0.0000
817	P	A	-0.2812
818	D	A	-0.4467
819	L	A	0.0000
820	V	A	0.3640
821	F	A	0.0000
822	N	A	-0.5793
823	E	A	-1.1055
824	E	A	-1.9814
825	R	A	-0.6277
826	M	A	0.0000
827	Q	A	-1.3640
828	Q	A	-1.1638
829	S	A	0.0000
830	S	A	-0.2129
831	M	A	0.0000
832	Y	A	-0.0389
833	D	A	-1.7088
834	L	A	-0.1594
835	C	A	0.0000
836	K	A	-1.3706
837	G	A	-0.3287
838	M	A	0.0000
839	R	A	-0.4298
840	Q	A	-1.2549
841	V	A	0.0000
842	S	A	0.0000
843	Q	A	-0.7428
844	E	A	-0.6018
845	F	A	0.0000
846	T	A	-0.3189
847	R	A	-1.7003
848	L	A	0.0000
849	Q	A	-1.1983
850	L	A	0.0000
851	T	A	-0.3440
852	R	A	-1.9074
853	E	A	-0.9692
854	E	A	0.0000
855	Y	A	0.0000
856	L	A	0.0000
857	A	A	0.0000
858	M	A	0.0000
859	K	A	0.0000
860	V	A	0.0000
861	L	A	0.0000
862	L	A	0.0000
863	L	A	0.0000
864	L	A	0.0000
865	S	A	0.0000
866	T	A	-0.0089
867	V	A	0.0000
868	P	A	-0.3525
869	K	A	-2.0313
870	D	A	-2.1206
871	G	A	-0.4538
872	L	A	0.0000
873	K	A	-1.8075
874	N	A	-0.9758
875	Q	A	-0.5901
876	G	A	-0.5349
877	A	A	-0.0718
878	F	A	0.0000
879	E	A	-1.7599
880	E	A	-2.0779
881	M	A	0.0000
882	R	A	-0.2042
883	T	A	-0.1459
884	N	A	-0.5737
885	Y	A	0.0000
886	I	A	0.0829
887	K	A	-1.6307
888	E	A	0.0000
889	L	A	0.0000
890	R	A	-1.5310
891	R	A	-2.0916
892	S	A	0.0000
893	V	A	0.0000
894	G	A	-0.8103
895	K	A	-1.7477
896	A	A	-0.2698
897	T	A	-0.2299
898	N	A	-1.5009
899	N	A	-1.5378
900	S	A	-0.5265
901	G	A	-0.6269
902	Q	A	-0.7622
903	T	A	-0.1764
904	S	A	-0.3241
905	Q	A	-1.2585
906	R	A	-0.4768
907	F	A	0.0000
908	H	A	-0.5862
909	Q	A	-0.4484
910	L	A	0.0000
911	T	A	0.0000
912	K	A	-1.5478
913	L	A	0.0000
914	L	A	0.0000
915	D	A	0.0000
916	S	A	-0.1486
917	T	A	0.0000
918	H	A	0.0000
919	D	A	-0.6793
920	L	A	0.0522
921	V	A	0.0000
922	R	A	-1.4978
923	S	A	-0.5375
924	L	A	0.0000
925	L	A	-0.1630
926	D	A	-1.7223
927	F	A	0.0312
928	C	A	0.0000
929	F	A	0.0000
930	Y	A	0.8415
931	T	A	0.0000
932	F	A	0.0236
933	R	A	-1.9608
934	E	A	-1.3484
935	S	A	-0.4065
936	Q	A	-1.1973
937	A	A	-0.0859
938	L	A	0.1032
939	K	A	-1.6313
940	V	A	0.0000
941	E	A	-1.7738
942	F	A	-0.0739
943	P	A	-0.3130
944	E	A	-1.7894
945	M	A	-0.1063
946	L	A	0.0000
947	T	A	-0.5401
948	E	A	-1.8237
949	I	A	0.0000
950	I	A	0.0000
951	S	A	-0.3118
952	D	A	-0.5868
953	Q	A	0.0000
954	I	A	0.1836
955	P	A	-0.2868
956	K	A	-0.4904
957	V	A	0.0594
958	E	A	-1.7702
959	S	A	-0.5647
960	G	A	-0.3276
961	Q	A	-1.0768
962	T	A	-0.3312
963	H	A	-0.7064
964	T	A	-0.0892
965	L	A	0.3208
966	Y	A	0.3997
967	F	A	0.3002
968	H	A	-0.5029
969	R	A	-2.1893
970	K	A	-2.0313