Project name: query_structure

Chain sequence(s)	A: VSSVPTKLEVVAATPTSLLISWYAPAVTVDFYYITYGETGGNSNIQAFKVPGYYSTATISGLSPGVDYTITVYASCNYRACSSPISINYRT
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]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:00:45)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:47)

• Minimal score value: -2.3082
• Maximal score value: 2.1271
• Average score: -0.1557
• Total score value: -14.1691

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	1.7798
2	S	A	0.7417
3	S	A	0.6321
4	V	A	0.5887
5	P	A	0.0000
6	T	A	-0.4088
7	K	A	-1.4749
8	L	A	0.0000
9	E	A	-1.3067
10	V	A	0.2377
11	V	A	1.6007
12	A	A	0.9287
13	A	A	0.3358
14	T	A	-0.3815
15	P	A	-0.8113
16	T	A	-0.5402
17	S	A	-0.3261
18	L	A	0.0000
19	L	A	0.7853
20	I	A	0.0000
21	S	A	0.1281
22	W	A	0.0000
23	Y	A	0.8110
24	A	A	0.9814
25	P	A	0.8154
26	A	A	0.8083
27	V	A	0.7164
28	T	A	0.0835
29	V	A	0.0000
30	D	A	-0.8133
31	F	A	0.2548
32	Y	A	0.0000
33	Y	A	0.0758
34	I	A	0.0000
35	T	A	0.3187
36	Y	A	0.1714
37	G	A	0.0000
38	E	A	-1.3212
39	T	A	-1.1687
40	G	A	-1.2038
41	G	A	-1.4784
42	N	A	-1.6935
43	S	A	-1.1855
44	N	A	-0.9194
45	I	A	0.7466
46	Q	A	0.1040
47	A	A	0.0676
48	F	A	-0.2272
49	K	A	-1.2090
50	V	A	0.0000
51	P	A	0.4295
52	G	A	0.7997
53	Y	A	1.8411
54	Y	A	2.1271
55	S	A	1.2366
56	T	A	0.7651
57	A	A	0.0000
58	T	A	0.2369
59	I	A	0.0000
60	S	A	-0.4806
61	G	A	-0.6915
62	L	A	0.0000
63	S	A	-0.8301
64	P	A	-0.9864
65	G	A	-1.0654
66	V	A	-0.8630
67	D	A	-1.8018
68	Y	A	0.0000
69	T	A	-0.6340
70	I	A	0.0000
71	T	A	0.1970
72	V	A	0.0000
73	Y	A	0.3194
74	A	A	0.0000
75	S	A	0.0000
76	C	A	-0.6947
77	N	A	-1.3113
78	Y	A	-0.1993
79	R	A	-1.5141
80	A	A	-0.5801
81	C	A	-0.2041
82	S	A	0.0000
83	S	A	-0.0610
84	P	A	0.0145
85	I	A	0.0541
86	S	A	-0.3336
87	I	A	-0.6381
88	N	A	-1.6770
89	Y	A	-1.3847
90	R	A	-2.3082
91	T	A	-1.1751