Project name: query_structure

Chain sequence(s)	A: LPAPKNLVVSRVTEDSARLSWAIDEQRDWFESFLIQYQESEKVGEAIVLTVPGSERSYDLTGLKPGTEYTVSIYGVYHVYRSNPLSAIFTT
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                                          (00:01:08)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:09)

• Minimal score value: -3.6933
• Maximal score value: 1.8184
• Average score: -0.7747
• Total score value: -70.5017

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	0.5746
2	P	A	-0.4784
3	A	A	-0.8328
4	P	A	0.0000
5	K	A	-1.3149
6	N	A	-1.1313
7	L	A	0.0360
8	V	A	1.2524
9	V	A	0.7008
10	S	A	-0.5897
11	R	A	-1.9900
12	V	A	-0.9867
13	T	A	-1.7679
14	E	A	-3.0114
15	D	A	-2.6893
16	S	A	-2.0379
17	A	A	0.0000
18	R	A	-1.1563
19	L	A	0.0000
20	S	A	-0.2870
21	W	A	0.0000
22	A	A	-1.0306
23	I	A	-1.8370
24	D	A	-2.5717
25	E	A	-3.4327
26	Q	A	-3.3940
27	R	A	-3.6933
28	D	A	-3.3034
29	W	A	-1.5174
30	F	A	0.0000
31	E	A	-2.1879
32	S	A	-1.4300
33	F	A	0.0000
34	L	A	0.3486
35	I	A	0.0000
36	Q	A	0.4516
37	Y	A	0.3472
38	Q	A	-0.9192
39	E	A	-1.8957
40	S	A	-1.5424
41	E	A	-2.7346
42	K	A	-2.4119
43	V	A	-0.1747
44	G	A	-1.2150
45	E	A	-1.5936
46	A	A	-0.3652
47	I	A	0.8408
48	V	A	1.5915
49	L	A	1.1760
50	T	A	0.4042
51	V	A	0.0000
52	P	A	-1.1523
53	G	A	0.0000
54	S	A	-1.5914
55	E	A	-1.6218
56	R	A	-0.9789
57	S	A	-0.6399
58	Y	A	-0.6741
59	D	A	-1.5744
60	L	A	0.0000
61	T	A	-1.4074
62	G	A	-1.4853
63	L	A	0.0000
64	K	A	-2.9750
65	P	A	-2.5029
66	G	A	-1.8126
67	T	A	-2.1988
68	E	A	-1.9385
69	Y	A	0.0000
70	T	A	0.0089
71	V	A	0.0000
72	S	A	0.1936
73	I	A	0.0000
74	Y	A	0.0000
75	G	A	0.0000
76	V	A	-0.1273
77	Y	A	0.1321
78	H	A	-0.0063
79	V	A	1.7159
80	Y	A	1.3811
81	R	A	-0.8467
82	S	A	0.0000
83	N	A	-1.5429
84	P	A	-1.0298
85	L	A	-0.5348
86	S	A	0.1355
87	A	A	1.1861
88	I	A	1.8184
89	F	A	0.0000
90	T	A	-0.7607
91	T	A	-1.8713