Project name: query_structure

Chain sequence(s)	A: VSSVPTKLEVVAATPTSLLISWDAPAVTVDYYLITYGETGWAWGGQEFEVPGSKSTATISGLKPGVDYTITVYAISPEWWYYSPISINYRT
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:02)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:44)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:45)

• Minimal score value: -2.5898
• Maximal score value: 2.5542
• Average score: -0.3936
• Total score value: -35.8204

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	1.8293
2	S	A	0.8763
3	S	A	1.2445
4	V	A	0.8601
5	P	A	0.0000
6	T	A	-1.2216
7	K	A	-2.3017
8	L	A	0.0000
9	E	A	-1.8173
10	V	A	0.0664
11	V	A	1.5152
12	A	A	0.8774
13	A	A	0.2949
14	T	A	-0.3492
15	P	A	-1.1270
16	T	A	-0.9972
17	S	A	-0.5397
18	L	A	0.0000
19	L	A	0.7113
20	I	A	0.0000
21	S	A	-0.7696
22	W	A	0.0000
23	D	A	-1.6203
24	A	A	-0.7264
25	P	A	0.3372
26	A	A	0.6421
27	V	A	0.7415
28	T	A	-0.4595
29	V	A	-0.7016
30	D	A	-1.7977
31	Y	A	-1.3965
32	Y	A	0.0000
33	L	A	-0.5466
34	I	A	0.0000
35	T	A	-1.3162
36	Y	A	-1.0071
37	G	A	-0.7693
38	E	A	-0.8563
39	T	A	-0.6864
40	G	A	0.0237
41	W	A	1.0571
42	A	A	0.8414
43	W	A	1.0775
44	G	A	-0.1986
45	G	A	-0.9409
46	Q	A	-2.1108
47	E	A	-2.5898
48	F	A	-1.4942
49	E	A	-1.8780
50	V	A	0.0000
51	P	A	-1.5250
52	G	A	-1.5416
53	S	A	-1.3866
54	K	A	-1.9615
55	S	A	-1.1833
56	T	A	-0.6427
57	A	A	0.0000
58	T	A	0.2272
59	I	A	0.0000
60	S	A	-0.6609
61	G	A	-1.1503
62	L	A	0.0000
63	K	A	-2.3328
64	P	A	-1.6492
65	G	A	-1.4427
66	V	A	-1.3606
67	D	A	-2.0160
68	Y	A	0.0000
69	T	A	-0.7935
70	I	A	0.0000
71	T	A	-0.2959
72	V	A	0.0000
73	Y	A	0.7435
74	A	A	0.0000
75	I	A	0.0000
76	S	A	0.0051
77	P	A	-0.8323
78	E	A	-0.9646
79	W	A	1.1612
80	W	A	2.0142
81	Y	A	2.5542
82	Y	A	2.4924
83	S	A	1.2842
84	P	A	0.7042
85	I	A	0.2867
86	S	A	-0.3393
87	I	A	-0.7283
88	N	A	-1.7366
89	Y	A	-1.4725
90	R	A	-2.5285
91	T	A	-1.5250