Project name: query_structure

Chain sequence(s)	A: LRKEPEIITVTLKKQNRMGLSIVAAKGAGQDKLGIYVKSVVKGGAADVDGRLAAGDQLLSVDGRSLVGLSQERAAELMTRTSSVVTLEVAKQGAIYHGLAT
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                                          (00:01:03)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:04)

• Minimal score value: -3.2603
• Maximal score value: 1.0132
• Average score: -0.9356
• Total score value: -94.495

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	-0.0043
2	R	A	-2.7290
3	K	A	-3.1691
4	E	A	-3.1489
5	P	A	-2.0211
6	E	A	-2.2283
7	I	A	-0.0144
8	I	A	0.1067
9	T	A	-0.1103
10	V	A	0.0000
11	T	A	-0.7912
12	L	A	0.0000
13	K	A	-2.2236
14	K	A	-2.5708
15	Q	A	-2.8725
16	N	A	-3.0416
17	R	A	-2.9928
18	M	A	0.0000
19	G	A	-0.6418
20	L	A	-0.1329
21	S	A	-0.0431
22	I	A	-0.4887
23	V	A	-0.2819
24	A	A	-0.7140
25	A	A	-0.8180
26	K	A	-2.4602
27	G	A	-1.3290
28	A	A	-1.0601
29	G	A	-1.7315
30	Q	A	-2.6127
31	D	A	-3.1571
32	K	A	-2.6459
33	L	A	-1.3180
34	G	A	0.0000
35	I	A	0.0000
36	Y	A	0.0000
37	V	A	0.0000
38	K	A	-1.3365
39	S	A	-0.5915
40	V	A	0.2165
41	V	A	0.2777
42	K	A	-1.0458
43	G	A	-0.6838
44	G	A	-0.9290
45	A	A	0.0000
46	A	A	0.0000
47	D	A	-0.3628
48	V	A	0.5258
49	D	A	-0.7818
50	G	A	-0.9291
51	R	A	-1.5011
52	L	A	0.0000
53	A	A	-0.6709
54	A	A	-0.7112
55	G	A	-0.4688
56	D	A	0.0000
57	Q	A	0.0000
58	L	A	0.0000
59	L	A	-0.0882
60	S	A	-1.1877
61	V	A	0.0000
62	D	A	-2.1298
63	G	A	-2.0555
64	R	A	-2.2603
65	S	A	-1.0828
66	L	A	0.0000
67	V	A	0.1417
68	G	A	-0.9862
69	L	A	-0.8232
70	S	A	-1.5688
71	Q	A	-2.0063
72	E	A	-3.1936
73	R	A	-3.2603
74	A	A	0.0000
75	A	A	-2.0285
76	E	A	-2.7496
77	L	A	-1.9984
78	M	A	0.0000
79	T	A	-2.0167
80	R	A	-2.1404
81	T	A	-1.2969
82	S	A	-0.9792
83	S	A	-1.4862
84	V	A	-0.6029
85	V	A	0.0000
86	T	A	-1.1417
87	L	A	0.0000
88	E	A	-1.0602
89	V	A	0.0000
90	A	A	0.0000
91	K	A	-1.2257
92	Q	A	-1.0408
93	G	A	0.0000
94	A	A	0.0556
95	I	A	1.0132
96	Y	A	-0.0377
97	H	A	-0.3434
98	G	A	0.1067
99	L	A	0.4012
100	A	A	0.5659
101	T	A	0.2501