Project name: MR_LBD_zebrafish [mutate: VT724A, CT725A, LS730A, VT735A, FN737A, CS794A, AS830A, VK836A, VT846A, YR852A, VT883A, WS904A, FH908A, AS916A, VT947A, KR969A, IE781A] [mutate: SA730A, KR761A, IV764A, VT772A, ET781A, SA830A, KQ836A, RH852A, KR873A, KT869A, KA887A, KR895A, YD930A] [mutate: TI781A]

Chain sequence(s)	A: TTSVLEAIEPETVNAGYDNTQPDTTDHLLTSLNQLAGRQMVRVVKWAKTLPGFRSLPTEDQITLIQYSWMSLSSFSLSWRSYKHTNAQMLYFAPDLVFNEERMQQSAMYDLCQGMRQVSQEFTRLQLTHEEYLAMKVLLLLSTVPTDGLRNQGAFEEMRTNYIAELRRSVGRATNNSGQTSQRFHQLTKLLDSTHDLVRSLLDFCFDTFRESQALKVEFPEMLTEIISDQIPKVESGQTHTLYFHRK
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	TI781A
Energy difference between WT (input) and mutated protein (by FoldX)	-0.639238 kcal/mol

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 minimization                                          (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:01:29)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:43)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:44)

• Minimal score value: -2.1897
• Maximal score value: 1.6519
• Average score: -0.3947
• Total score value: -97.4821

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	0.0453
725	T	A	-0.0658
726	S	A	-0.0367
727	V	A	0.9560
728	L	A	0.0000
729	E	A	-1.8095
730	A	A	-0.1973
731	I	A	0.3236
732	E	A	-0.3481
733	P	A	-0.4585
734	E	A	-1.8346
735	T	A	-0.3272
736	V	A	0.0037
737	N	A	-0.9230
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	-0.0928
748	T	A	-0.1492
749	D	A	-0.7565
750	H	A	-0.3221
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	-0.2535
757	Q	A	-0.6377
758	L	A	0.0000
759	A	A	-0.0054
760	G	A	0.0000
761	R	A	-0.7406
762	Q	A	-0.2731
763	M	A	0.0000
764	V	A	0.9798
765	R	A	-0.6861
766	V	A	0.0000
767	V	A	0.1916
768	K	A	-1.6118
769	W	A	0.0000
770	A	A	0.0000
771	K	A	-0.6487
772	T	A	-0.1522
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	0.3279
781	I	A	1.6519	mutated: TI781A
782	E	A	-1.0298
783	D	A	0.0000
784	Q	A	0.0000
785	I	A	1.2910
786	T	A	0.2489
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	-0.0389
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	0.0000
803	R	A	-0.2380
804	S	A	0.0000
805	Y	A	-0.2549
806	K	A	-1.8396
807	H	A	-1.2828
808	T	A	-0.4085
809	N	A	-1.2494
810	A	A	0.0000
811	Q	A	-1.1273
812	M	A	0.1868
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	-0.5817
823	E	A	-1.1059
824	E	A	-1.9814
825	R	A	-0.6272
826	M	A	0.0000
827	Q	A	-1.3632
828	Q	A	-1.1590
829	S	A	0.0000
830	A	A	0.0585
831	M	A	0.0000
832	Y	A	0.1843
833	D	A	-1.6687
834	L	A	-0.1537
835	C	A	0.0000
836	Q	A	-0.3699
837	G	A	-0.1231
838	M	A	0.0000
839	R	A	-0.4306
840	Q	A	-1.3088
841	V	A	0.0000
842	S	A	0.0000
843	Q	A	-0.9044
844	E	A	-0.8479
845	F	A	0.0000
846	T	A	-0.3141
847	R	A	-1.6992
848	L	A	0.0000
849	Q	A	-1.1983
850	L	A	0.0000
851	T	A	-0.0722
852	H	A	-0.4277
853	E	A	-0.8101
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	-0.0091
867	V	A	0.0000
868	P	A	-0.0592
869	T	A	-0.4021
870	D	A	-1.8266
871	G	A	-0.4545
872	L	A	0.0000
873	R	A	-1.9450
874	N	A	-0.9651
875	Q	A	-0.5815
876	G	A	-0.5343
877	A	A	-0.0705
878	F	A	0.0000
879	E	A	-1.7674
880	E	A	-2.0792
881	M	A	0.0000
882	R	A	-0.2080
883	T	A	-0.2890
884	N	A	-1.2659
885	Y	A	0.0000
886	I	A	0.3986
887	A	A	0.1032
888	E	A	0.0000
889	L	A	0.0000
890	R	A	-1.4415
891	R	A	-1.4813
892	S	A	0.0000
893	V	A	0.0000
894	G	A	-0.7304
895	R	A	-1.8849
896	A	A	-0.2958
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	-0.7621
903	T	A	-0.1766
904	S	A	-0.3258
905	Q	A	-1.2601
906	R	A	-0.4846
907	F	A	0.0000
908	H	A	-0.5871
909	Q	A	-0.4543
910	L	A	0.0000
911	T	A	0.0000
912	K	A	-1.5159
913	L	A	0.0000
914	L	A	0.0000
915	D	A	0.0000
916	S	A	-0.1478
917	T	A	0.0000
918	H	A	0.0000
919	D	A	-0.6830
920	L	A	0.0516
921	V	A	0.0000
922	R	A	-1.4448
923	S	A	-0.5279
924	L	A	0.0000
925	L	A	-0.1630
926	D	A	-1.7073
927	F	A	-0.1468
928	C	A	0.0000
929	F	A	0.0000
930	D	A	-1.7539
931	T	A	0.0000
932	F	A	0.0236
933	R	A	-2.1053
934	E	A	-2.1582
935	S	A	-0.5489
936	Q	A	-1.1973
937	A	A	-0.0621
938	L	A	0.2357
939	K	A	-1.6080
940	V	A	0.0000
941	E	A	-1.7738
942	F	A	-0.0738
943	P	A	-0.3125
944	E	A	-1.7870
945	M	A	-0.0934
946	L	A	0.0000
947	T	A	-0.5400
948	E	A	-1.8236
949	I	A	0.0000
950	I	A	0.0000
951	S	A	-0.3123
952	D	A	-0.5896
953	Q	A	0.0000
954	I	A	0.1860
955	P	A	-0.2864
956	K	A	-0.4904
957	V	A	0.0253
958	E	A	-1.7702
959	S	A	-0.6201
960	G	A	-0.6127
961	Q	A	-1.0039
962	T	A	-0.3262
963	H	A	-0.7964
964	T	A	-0.1024
965	L	A	0.3436
966	Y	A	0.4021
967	F	A	0.2980
968	H	A	-0.5054
969	R	A	-2.1897
970	K	A	-2.0313