Project name: query_structure

Chain sequence(s)	A: VSSVPTKLEVVAATPTSLLISWDAPAVTVDHYRITYGETGVGSYYHQEFTVPGSKSTATISGLSPGVDYTITVYAVGWWYPGWHGYTRSPISINYRT
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                                          (00:00:37)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:38)

• Minimal score value: -2.6869
• Maximal score value: 2.3769
• Average score: -0.2952
• Total score value: -28.6314

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	1.7841
2	S	A	0.8161
3	S	A	0.5408
4	V	A	0.1437
5	P	A	0.0000
6	T	A	-1.6184
7	K	A	-2.6602
8	L	A	0.0000
9	E	A	-1.9442
10	V	A	0.0698
11	V	A	1.5115
12	A	A	0.8733
13	A	A	0.2888
14	T	A	-0.3862
15	P	A	-0.8075
16	T	A	-0.5406
17	S	A	-0.3304
18	L	A	0.0000
19	L	A	0.7062
20	I	A	0.0000
21	S	A	-0.9886
22	W	A	0.0000
23	D	A	-2.6869
24	A	A	-1.2452
25	P	A	-0.0070
26	A	A	0.3931
27	V	A	0.7781
28	T	A	0.1609
29	V	A	-0.2195
30	D	A	-0.8904
31	H	A	-1.1459
32	Y	A	0.0000
33	R	A	-1.2738
34	I	A	0.0000
35	T	A	-1.1322
36	Y	A	0.0000
37	G	A	0.0000
38	E	A	-0.8580
39	T	A	-0.9801
40	G	A	-0.5134
41	V	A	0.5254
42	G	A	0.3460
43	S	A	0.4692
44	Y	A	1.6344
45	Y	A	1.3249
46	H	A	-0.1614
47	Q	A	-1.3514
48	E	A	-2.1038
49	F	A	-0.8527
50	T	A	-0.6086
51	V	A	0.0000
52	P	A	-1.2533
53	G	A	-1.3692
54	S	A	-1.3417
55	K	A	-2.1457
56	S	A	-1.4972
57	T	A	-0.7919
58	A	A	0.0000
59	T	A	0.2245
60	I	A	0.0000
61	S	A	-0.4818
62	G	A	-0.6914
63	L	A	0.0000
64	S	A	-0.8348
65	P	A	-0.9869
66	G	A	-1.0631
67	V	A	-0.8691
68	D	A	-1.7014
69	Y	A	0.0000
70	T	A	-0.9145
71	I	A	0.0000
72	T	A	-0.5064
73	V	A	0.0000
74	Y	A	-0.4128
75	A	A	0.0000
76	V	A	0.0000
77	G	A	0.5156
78	W	A	1.7759
79	W	A	2.3769
80	Y	A	1.9734
81	P	A	0.6655
82	G	A	0.3368
83	W	A	1.1659
84	H	A	0.1754
85	G	A	0.3892
86	Y	A	0.9945
87	T	A	0.0830
88	R	A	-1.0038
89	S	A	-0.3762
90	P	A	-0.4515
91	I	A	-0.0533
92	S	A	-0.3869
93	I	A	-0.5620
94	N	A	-1.7353
95	Y	A	-1.4343
96	R	A	-2.3260
97	T	A	-1.1774