Project name: query_structure

Chain sequence(s)	A: RQLLKDSFMVELVEGARKLRHVFLFTDLLLCTKLQYDCKWYIPLTDLSFQMVDEPSMMAFRVHSSRNGKSYTFLISSDYERAEWRENIREQQKKCFRSFSLTSVELQMLTNSC; C: GSVSSVPTKLEVVAATPTSSLLISWDAPAVTVVFYVITYGETGGNSPVQEFTVPGSKSTATISGLKPGVDDYTITVYAEYYGMMTGSSPISINYRT; B: SSVPTKLEVVAATPTSLLISWDAPAVTVVFYVITYGETGGNSPVQEFTVPGSKSTATISGLKPGVDYTITVYAEYYGMTGSPISSINYRT; D: RQLLKDSSFMVELVEGARKLRHVFLFTDLLLCTKLKQYDCCKWYIPLTDLSFQMVDEPSMAFRVHSSRNGKSYTFLISSDYERAEWRENIREQQKKCFRSFSSLTSVELQMLTNSC
Selected Chain(s)	A,C,B,D
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No

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 all 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]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:04:09)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:12)

• Minimal score value: -4.1262
• Maximal score value: 1.8351
• Average score: -0.6525
• Total score value: -263.6077

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
707	R	D	-2.3096
708	Q	D	-1.7918
709	L	D	-0.4818
710	L	D	-0.5092
711	K	D	-1.2580
712	D	D	-1.3249
713	S	D	-0.6437
714	F	D	0.1508
715	M	D	0.0000
716	V	D	0.0000
717	E	D	0.0000
718	L	D	-0.0802
719	V	D	-0.5018
720	E	D	-1.7409
721	G	D	-1.4938
722	A	D	-1.0184
723	R	D	-0.8511
724	K	D	-0.7535
725	L	D	-0.0210
726	R	D	0.0000
727	H	D	0.0000
728	V	D	0.0000
729	F	D	0.0000
730	L	D	0.0000
731	F	D	0.0000
732	T	D	-1.4867
733	D	D	-1.1387
734	L	D	0.0000
735	L	D	0.0000
736	L	D	0.0000
737	C	D	0.0000
738	T	D	0.0000
739	K	D	-2.1908
740	L	D	-1.5452
741	K	D	-2.4574
750	Q	D	-2.1038
751	Y	D	-2.2360
752	D	D	-2.8774
753	C	D	-1.6602
754	K	D	-1.8787
755	W	D	-0.6764
756	Y	D	0.0690
757	I	D	0.0000
758	P	D	-0.3917
759	L	D	0.0000
760	T	D	-0.8529
761	D	D	-1.2770
762	L	D	0.0000
763	S	D	-1.0979
764	F	D	-0.8753
765	Q	D	-0.9838
766	M	D	-1.0741
767	V	D	0.0000
768	D	D	-2.9656
769	E	D	-2.7924
830	P	D	-1.9040
831	S	D	-1.9450
832	M	D	-1.3850
833	A	D	0.0000
834	F	D	0.0000
835	R	D	-0.6669
836	V	D	0.0000
837	H	D	-1.7928
838	S	D	0.0000
839	R	D	-3.1427
840	N	D	-2.9462
841	G	D	-2.5271
842	K	D	-2.6154
843	S	D	-1.5668
844	Y	D	-0.2726
845	T	D	-0.0709
846	F	D	0.0000
847	L	D	0.0000
848	I	D	0.0000
849	S	D	-0.5248
850	S	D	-1.0573
851	D	D	-1.7515
852	Y	D	-0.0695
853	E	D	-1.0550
854	R	D	-1.2144
855	A	D	-1.2671
856	E	D	-2.0143
857	W	D	0.0000
858	R	D	-2.5050
859	E	D	-3.5485
860	N	D	-2.6626
861	I	D	0.0000
862	R	D	-4.0763
863	E	D	-4.1262
864	Q	D	0.0000
865	Q	D	-2.8460
866	K	D	-3.2586
867	K	D	-2.9133
868	C	D	-1.2030
869	F	D	0.2430
870	R	D	-1.1169
871	S	D	-0.5505
872	F	D	-0.1487
873	S	D	-0.0386
874	L	D	0.0989
875	T	D	0.1350
876	S	D	0.2417
877	V	D	1.3237
878	E	D	-0.0570
879	L	D	-0.0766
880	Q	D	-0.1364
881	M	D	0.7464
882	L	D	0.1331
883	T	D	0.0000
884	N	D	-0.7099
885	S	D	0.1290
886	C	D	0.3499
707	R	A	-2.2299
708	Q	A	-1.6317
709	L	A	-0.1046
710	L	A	-0.1887
711	K	A	-0.9949
712	D	A	-0.8584
713	S	A	-0.4243
714	F	A	0.4160
715	M	A	0.0000
716	V	A	0.0000
717	E	A	0.0000
718	L	A	-0.1190
719	V	A	-0.5714
720	E	A	-1.7668
721	G	A	-1.5119
722	A	A	-1.0886
723	R	A	-0.8577
724	K	A	-0.8367
725	L	A	0.0370
726	R	A	0.0000
727	H	A	-0.4122
728	V	A	0.0000
729	F	A	0.0000
730	L	A	0.0000
731	F	A	0.0000
732	T	A	-1.2530
733	D	A	-0.9264
734	L	A	0.0000
735	L	A	0.0000
736	L	A	0.0000
737	C	A	0.0000
738	T	A	0.0000
739	K	A	-1.9160
740	L	A	0.0384
750	Q	A	-1.2545
751	Y	A	-1.3965
752	D	A	-2.4641
753	C	A	-1.5237
754	K	A	-1.9833
755	W	A	0.0000
756	Y	A	0.0606
757	I	A	0.0000
758	P	A	0.0000
759	L	A	0.0000
760	T	A	-0.4249
761	D	A	0.0000
762	L	A	0.0000
763	S	A	0.0000
764	F	A	0.0000
765	Q	A	-0.4072
766	M	A	-0.9645
767	V	A	0.0000
768	D	A	-2.9300
769	E	A	-2.7966
830	P	A	-1.8825
831	S	A	-1.9815
832	M	A	-1.4672
833	A	A	0.0000
834	F	A	0.0000
835	R	A	-0.5111
836	V	A	0.0000
837	H	A	-1.2935
838	S	A	0.0000
839	R	A	-2.5563
840	N	A	-2.7034
841	G	A	-2.4107
842	K	A	-2.5393
843	S	A	-1.4816
844	Y	A	-0.2851
845	T	A	-0.0045
846	F	A	0.0000
847	L	A	0.0000
848	I	A	0.0000
849	S	A	-0.6233
850	S	A	-1.1594
851	D	A	-1.8885
852	Y	A	-0.2470
853	E	A	-1.3760
854	R	A	-1.3388
855	A	A	-1.3292
856	E	A	-1.9903
857	W	A	0.0000
858	R	A	-1.9056
859	E	A	-3.0212
860	N	A	-2.1960
861	I	A	0.0000
862	R	A	-2.5651
863	E	A	-3.3400
864	Q	A	0.0000
865	Q	A	0.0000
866	K	A	-2.6770
867	K	A	-2.6536
868	C	A	-0.9902
869	F	A	0.4430
870	R	A	-1.0306
871	S	A	-0.5725
872	F	A	0.1015
873	S	A	0.0491
874	L	A	0.0365
875	T	A	-0.0971
876	S	A	-0.1487
877	V	A	0.1285
878	E	A	-0.4121
879	L	A	-0.2796
880	Q	A	-0.5753
881	M	A	0.0862
882	L	A	0.0000
883	T	A	-0.6862
884	N	A	-0.7793
885	S	A	-0.1679
886	C	A	-0.2282
1	G	C	-0.1649
2	S	C	0.2382
3	V	C	1.3415
4	S	C	0.5734
5	S	C	0.4510
6	V	C	0.3111
7	P	C	0.0000
8	T	C	-1.5690
9	K	C	-2.5384
10	L	C	0.0000
11	E	C	-1.6581
12	V	C	0.1893
13	V	C	1.3691
14	A	C	0.8356
15	A	C	0.2988
16	T	C	-0.1813
17	P	C	-1.1253
18	T	C	-1.0209
19	S	C	-0.5088
20	L	C	0.0000
21	L	C	0.8067
22	I	C	0.0000
23	S	C	-0.8897
24	W	C	0.0000
25	D	C	-2.5320
26	A	C	-1.1217
27	P	C	0.1556
28	A	C	0.5820
29	V	C	1.1374
30	T	C	0.4509
31	V	C	0.2868
32	V	C	0.2478
33	F	C	0.0000
34	Y	C	0.0000
35	V	C	0.0000
36	I	C	0.0000
37	T	C	-0.1128
38	Y	C	-0.0127
39	G	C	0.0000
40	E	C	-1.2536
41	T	C	-1.1013
42	G	C	-1.1938
43	G	C	-1.2305
44	N	C	-1.4666
45	S	C	-0.7760
46	P	C	-0.1740
47	V	C	0.6581
48	Q	C	-0.5896
49	E	C	-0.7462
50	F	C	-0.2502
51	T	C	-0.0263
52	V	C	-0.2300
53	P	C	-0.5974
54	G	C	-0.5416
55	S	C	-1.0435
56	K	C	-2.0314
57	S	C	-1.3905
58	T	C	-0.6788
59	A	C	0.0000
60	T	C	0.1310
61	I	C	0.0000
62	S	C	-0.6450
63	G	C	-1.0304
64	L	C	0.0000
65	K	C	-2.3532
66	P	C	-1.7699
67	G	C	-1.5004
68	V	C	-1.4219
69	D	C	-2.0436
70	Y	C	0.0000
71	T	C	-0.6992
72	I	C	0.0000
73	T	C	-0.1927
74	V	C	0.0000
75	Y	C	0.0000
76	A	C	0.0000
77	E	C	0.0000
78	Y	C	0.0000
79	Y	C	-0.0242
80	G	C	-0.2244
81	M	C	0.1607
82	T	C	-0.0452
83	G	C	0.0000
84	S	C	-0.1287
85	P	C	-0.1307
86	I	C	0.0450
87	S	C	-0.5365
88	I	C	-0.6110
89	N	C	-1.6585
90	Y	C	-1.3571
91	R	C	-2.5188
92	T	C	-1.7136
4	S	B	-0.1452
5	S	B	0.0431
6	V	B	0.1280
7	P	B	0.0000
8	T	B	-1.5520
9	K	B	-2.6029
10	L	B	0.0000
11	E	B	-2.1282
12	V	B	-0.3863
13	V	B	0.2466
14	A	B	0.0571
15	A	B	0.2536
16	T	B	-0.0887
17	P	B	-0.8898
18	T	B	-0.9150
19	S	B	-0.4667
20	L	B	0.0000
21	L	B	0.4793
22	I	B	0.0000
23	S	B	-1.1423
24	W	B	0.0000
25	D	B	-2.4315
26	A	B	-0.8450
27	P	B	0.0220
28	A	B	0.7258
29	V	B	1.8351
30	T	B	1.2982
31	V	B	1.1009
32	V	B	1.4554
33	F	B	0.7009
34	Y	B	0.0000
35	V	B	0.0000
36	I	B	0.0000
37	T	B	-0.5992
38	Y	B	-0.3138
39	G	B	0.0000
40	E	B	-1.2211
41	T	B	-0.9986
42	G	B	-1.1294
43	G	B	-1.1457
44	N	B	-1.4777
45	S	B	-0.8173
46	P	B	-0.3160
47	V	B	0.3785
48	Q	B	-1.1676
49	E	B	-1.7162
50	F	B	-0.5278
51	T	B	0.0495
52	V	B	0.0013
53	P	B	-0.2258
54	G	B	0.0709
55	S	B	-0.6281
56	K	B	-1.9058
57	S	B	-1.2702
58	T	B	-0.7756
59	A	B	0.0000
60	T	B	0.1170
61	I	B	0.0000
62	S	B	-0.6201
63	G	B	-1.0037
64	L	B	0.0000
65	K	B	-2.2851
66	P	B	-1.6534
67	G	B	-1.4200
68	V	B	-1.2723
69	D	B	-1.7432
70	Y	B	0.0000
71	T	B	-0.6147
72	I	B	0.0000
73	T	B	-0.3037
74	V	B	0.0000
75	Y	B	0.2452
76	A	B	0.0000
77	E	B	0.5551
78	Y	B	1.1116
79	Y	B	1.4224
80	G	B	0.4686
81	M	B	0.7011
82	T	B	0.2998
83	G	B	0.0000
84	S	B	-0.0742
85	P	B	-0.0130
86	I	B	0.1044
87	S	B	-0.5032
88	I	B	-0.6956
89	N	B	-1.6660
90	Y	B	-1.4070
91	R	B	-2.3884
92	T	B	-1.5734