Project name: query_structure

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

• Minimal score value: -3.3505
• Maximal score value: 1.0358
• Average score: -0.7313
• Total score value: -73.8647

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	-0.0133
2	R	A	-2.7413
3	K	A	-3.1885
4	E	A	-3.3505
5	P	A	-2.1018
6	E	A	-2.2783
7	I	A	-0.0695
8	I	A	0.0796
9	T	A	-0.1190
10	V	A	0.0000
11	T	A	-0.8704
12	L	A	0.0000
13	K	A	-2.0360
14	K	A	-2.0349
15	Q	A	-2.4415
16	N	A	-2.2206
17	G	A	-1.4184
18	M	A	0.0000
19	G	A	-0.1312
20	L	A	0.1970
21	S	A	0.0316
22	I	A	0.0070
23	V	A	0.1658
24	A	A	0.3423
25	A	A	-0.3860
26	K	A	-2.3159
27	G	A	0.0000
28	A	A	-0.8927
29	G	A	-1.4554
30	Q	A	-2.1844
31	D	A	-2.9249
32	K	A	-2.2405
33	L	A	-0.7107
34	G	A	0.0000
35	I	A	0.0000
36	Y	A	0.0000
37	V	A	0.0000
38	K	A	-1.2885
39	S	A	-0.5305
40	V	A	0.3097
41	V	A	0.6255
42	K	A	-0.9673
43	G	A	-0.7596
44	G	A	-0.7822
45	A	A	0.0000
46	A	A	0.0000
47	D	A	-0.3637
48	V	A	0.5205
49	D	A	-0.8061
50	G	A	-0.9657
51	R	A	-1.5452
52	L	A	0.0000
53	A	A	-0.6638
54	A	A	-0.7021
55	G	A	-0.4950
56	D	A	0.0000
57	Q	A	0.0000
58	L	A	0.0000
59	L	A	0.0138
60	S	A	-1.1445
61	V	A	0.0000
62	D	A	-2.2514
63	G	A	-2.1035
64	R	A	-2.2440
65	S	A	-0.9854
66	L	A	0.0000
67	V	A	0.7138
68	G	A	-0.2079
69	L	A	0.5112
70	F	A	1.0249
71	L	A	0.0114
72	E	A	-2.0913
73	R	A	-2.2892
74	A	A	0.0000
75	A	A	-1.4731
76	E	A	-2.4211
77	L	A	-2.0720
78	M	A	0.0000
79	T	A	-1.5904
80	R	A	-2.1634
81	T	A	-1.3731
82	S	A	-1.0256
83	S	A	-1.2503
84	V	A	-0.7176
85	V	A	0.0000
86	T	A	-1.1717
87	L	A	0.0000
88	E	A	-1.0487
89	V	A	0.0000
90	A	A	0.0000
91	K	A	-1.2537
92	Q	A	-1.1366
93	G	A	0.0000
94	A	A	0.0000
95	I	A	1.0358
96	Y	A	-0.1615
97	H	A	-0.3279
98	G	A	0.0215
99	L	A	0.3198
100	A	A	0.4885
101	T	A	0.2149