Project name: query_structure

Chain sequence(s)	B: AVYPKKTHWTAEITPNLHGSEVVVAGWVAHLGDYGRVKIVKVSDREGGAAVPVYLEERGKTPDHLFKVFAEELSREDVVVIKGIVEASEEQYGSATGVEIFPSEIWILNKA
Selected Chain(s)	B
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 B 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                                          (00:01:13)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:14)

• Minimal score value: -3.0912
• Maximal score value: 2.2775
• Average score: -0.7978
• Total score value: -86.1577

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
0	A	B	1.2099
1	V	B	2.2775
2	Y	B	1.7519
3	P	B	-0.0437
4	K	B	-1.5028
5	K	B	-1.0706
6	T	B	-1.1024
7	H	B	-0.6243
8	W	B	-0.2562
9	T	B	0.0000
10	A	B	-0.7068
11	E	B	-1.2893
12	I	B	0.0000
13	T	B	-1.0941
14	P	B	-1.5554
15	N	B	-1.8057
16	L	B	-1.4329
17	H	B	-1.8560
18	G	B	-1.3532
19	S	B	-1.3560
20	E	B	-1.8803
21	V	B	0.0000
22	V	B	0.0000
23	V	B	0.0000
24	A	B	-0.0106
25	G	B	-0.1789
26	W	B	-0.9380
27	V	B	0.0000
28	A	B	-1.1986
29	H	B	-1.2185
30	L	B	-0.6699
31	G	B	0.0000
32	D	B	-1.3497
33	Y	B	-0.0854
34	G	B	-1.2398
35	R	B	-2.5105
36	V	B	-1.0404
37	K	B	-0.8306
38	I	B	-0.0641
39	V	B	0.0000
40	K	B	-0.7406
41	V	B	0.0000
42	S	B	0.0000
43	D	B	-1.0533
44	R	B	-2.2479
45	E	B	-2.7551
46	G	B	-1.8245
47	G	B	-1.6545
48	A	B	-0.9493
49	A	B	-0.7537
50	V	B	0.0000
51	P	B	0.0000
52	V	B	0.0000
53	Y	B	-0.0041
54	L	B	0.0000
55	E	B	-2.0477
56	R	B	-2.9356
57	G	B	-2.3158
58	K	B	-2.5297
59	T	B	0.0000
60	P	B	-2.1693
61	D	B	-3.0912
62	H	B	-2.3111
63	L	B	0.0000
64	F	B	0.0000
65	K	B	-2.6009
66	V	B	-1.4601
67	F	B	0.0000
68	A	B	-1.5507
69	E	B	-2.2457
70	L	B	0.0000
71	S	B	-2.0978
72	R	B	-2.9140
73	E	B	-2.8650
74	D	B	0.0000
75	V	B	-0.4323
76	V	B	0.0000
77	V	B	0.0000
78	I	B	0.0000
79	K	B	-1.0748
80	G	B	0.0000
81	I	B	-0.4281
82	V	B	0.0000
83	E	B	-1.2849
84	A	B	-1.2701
85	S	B	-1.1901
86	E	B	-1.8214
87	Q	B	-0.6254
88	Y	B	0.5630
89	G	B	-0.1589
90	S	B	-0.2996
91	A	B	-0.3239
92	T	B	-0.4213
93	G	B	-1.0329
94	V	B	0.0000
95	E	B	-0.5792
96	I	B	0.0000
97	F	B	-0.1514
98	P	B	0.0000
99	S	B	-0.6789
100	E	B	-0.5601
101	I	B	0.0000
102	W	B	0.9809
103	I	B	0.3080
104	L	B	0.5158
105	N	B	-1.5904
106	K	B	-2.7187
107	A	B	-1.7400