Project name: query_structure

Chain sequence(s)	A: LRKEPEIITVTLKKQNGMGLIIVVAKGAGQDKLGIYVKSVVKGGAADVDGRLAAGDQLLSVDGRSLVGLSQERAAELMTRTSSVVTLEVAKQGAIYHGLAT
Selected Chain(s)	A
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 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]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:00:49)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:50)

• Minimal score value: -3.1658
• Maximal score value: 1.0366
• Average score: -0.7747
• Total score value: -78.2474

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
1	L	A	0.0065
2	R	A	-2.7156
3	K	A	-3.1521
4	E	A	-3.1658
5	P	A	-2.0933
6	E	A	-2.2740
7	I	A	-0.0843
8	I	A	0.0777
9	T	A	-0.0950
10	V	A	0.0000
11	T	A	-0.7954
12	L	A	0.0000
13	K	A	-1.9504
14	K	A	-1.9674
15	Q	A	-2.4092
16	N	A	-2.2137
17	G	A	-1.4738
18	M	A	0.0000
19	G	A	-0.1137
20	L	A	0.5628
21	I	A	1.0366
22	I	A	0.2740
23	V	A	0.3098
24	V	A	0.2096
25	A	A	-0.4152
26	K	A	-2.1264
27	G	A	0.0000
28	A	A	-0.8988
29	G	A	-1.4699
30	Q	A	-2.1213
31	D	A	-2.9293
32	K	A	-2.4040
33	L	A	-0.8669
34	G	A	0.0000
35	I	A	0.0000
36	Y	A	0.0000
37	V	A	0.0000
38	K	A	-0.8970
39	S	A	-0.2333
40	V	A	0.3214
41	V	A	0.3019
42	K	A	-1.2499
43	G	A	-0.9276
44	G	A	-0.8282
45	A	A	0.0000
46	A	A	0.0000
47	D	A	-0.5616
48	V	A	0.4303
49	D	A	-0.8161
50	G	A	-0.9700
51	R	A	-1.5257
52	L	A	0.0000
53	A	A	-0.7170
54	A	A	-0.5404
55	G	A	-0.5004
56	D	A	0.0000
57	Q	A	0.0000
58	L	A	0.0000
59	L	A	0.0209
60	S	A	-1.1348
61	V	A	0.0000
62	D	A	-2.3123
63	G	A	-2.1449
64	R	A	-2.2486
65	S	A	-0.9792
66	L	A	0.0000
67	V	A	0.5895
68	G	A	-0.5682
69	L	A	-0.5108
70	S	A	-1.1131
71	Q	A	-1.6494
72	E	A	-2.9226
73	R	A	-2.9670
74	A	A	0.0000
75	A	A	-1.5443
76	E	A	-2.0704
77	L	A	-1.6921
78	M	A	0.0000
79	T	A	-1.3242
80	R	A	-1.9447
81	T	A	-1.2425
82	S	A	-0.9812
83	S	A	-1.1691
84	V	A	-0.5684
85	V	A	0.0000
86	T	A	-1.1819
87	L	A	0.0000
88	E	A	-1.0178
89	V	A	0.0000
90	A	A	0.0000
91	K	A	-1.3043
92	Q	A	-1.2088
93	G	A	0.0000
94	A	A	0.0000
95	I	A	0.6801
96	Y	A	-0.2691
97	H	A	-0.3728
98	G	A	-0.0094
99	L	A	0.2759
100	A	A	0.4245
101	T	A	0.1857