Project name: query_structure

Chain sequence(s)	A: VYPKKTHWTAEITPNLHGTEVVVAGWVWELRDIGRVKFVVVRDREGGAPVQVTLKAGKTPDHLFKVFAELSREDVVVIKGIVEASKIAKSGVEIFPSEIWILNKAKPLPID
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                                          (00:01:31)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:31)

• Minimal score value: -3.1155
• Maximal score value: 2.1569
• Average score: -0.8448
• Total score value: -93.7687

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	V	A	2.1569
2	Y	A	1.5960
3	P	A	-0.1830
4	K	A	-1.6001
5	K	A	-1.2886
6	T	A	-1.2144
7	H	A	-0.7272
8	W	A	-1.1110
9	T	A	0.0000
10	A	A	-1.1436
11	E	A	-1.3758
12	I	A	0.0000
13	T	A	-1.0761
14	P	A	-1.5210
15	N	A	-1.8095
16	L	A	-1.4492
17	H	A	-1.7761
18	G	A	-1.3326
19	T	A	-1.3171
20	E	A	-1.8672
21	V	A	0.0000
22	V	A	0.0000
23	V	A	0.0000
24	A	A	-0.5490
25	G	A	0.0000
26	W	A	-1.2719
27	V	A	0.0000
28	W	A	-1.0305
29	E	A	-1.2983
30	L	A	-1.1101
31	R	A	-1.4794
32	D	A	-1.6734
33	I	A	0.2032
34	G	A	-1.1066
35	R	A	-1.9810
36	V	A	-1.2462
37	K	A	-0.9804
38	F	A	-0.4511
39	V	A	0.0000
40	V	A	0.0000
41	V	A	0.0000
42	R	A	-1.8174
43	D	A	-1.9596
44	R	A	-3.0867
45	E	A	-3.0942
46	G	A	-2.1542
47	G	A	-1.5780
48	A	A	-0.9280
49	P	A	0.0000
50	V	A	0.0000
51	Q	A	0.0000
52	V	A	0.0000
53	T	A	0.0000
54	L	A	0.0000
55	K	A	-1.8747
56	A	A	-1.9012
57	G	A	-1.8387
58	K	A	-2.0906
59	T	A	0.0000
60	P	A	-1.9543
61	D	A	-2.7761
62	H	A	-2.1791
63	L	A	0.0000
64	F	A	-1.6748
65	K	A	-2.2859
66	V	A	-1.2078
67	F	A	0.0000
68	A	A	-1.2016
69	E	A	-1.7256
70	L	A	0.0000
71	S	A	-2.0556
72	R	A	-2.5937
73	E	A	-2.9130
74	D	A	0.0000
75	V	A	-0.7703
76	V	A	0.0000
77	V	A	0.0000
78	I	A	0.0000
79	K	A	-1.2767
80	G	A	0.0000
81	I	A	-0.3596
82	V	A	0.0000
83	E	A	-1.1345
84	A	A	-0.9060
85	S	A	-0.7098
86	K	A	-1.0955
87	I	A	0.7114
88	A	A	0.0000
89	K	A	-1.5469
90	S	A	-0.8908
91	G	A	-0.8626
92	V	A	0.0000
93	E	A	0.0000
94	I	A	0.0000
95	F	A	0.0000
96	P	A	0.0000
97	S	A	-1.2066
98	E	A	-0.8329
99	I	A	0.0000
100	W	A	0.8335
101	I	A	0.3179
102	L	A	0.2129
103	N	A	-1.8646
104	K	A	-3.1155
105	A	A	-2.4933
106	K	A	-2.4314
107	P	A	-0.7458
108	L	A	0.7432
109	P	A	0.7443
110	I	A	1.4598
111	D	A	-0.6438