Project name: query_structure

Chain sequence(s)	A: VSSVPTKLEVVAATPTSLLISWDAQPMYRSVSYYRITYGETGGNSPVQEFTVPGSSYTATISGLKPGVDYTITVYAYSYYKGWYWSPISINYRT
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                                          (00:00:41)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:41)

• Minimal score value: -2.5506
• Maximal score value: 1.7402
• Average score: -0.3083
• Total score value: -28.9777

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	1.6175
2	S	A	0.5190
3	S	A	0.1903
4	V	A	0.0000
5	P	A	0.0000
6	T	A	-1.3771
7	K	A	-2.5506
8	L	A	0.0000
9	E	A	-1.4271
10	V	A	0.3420
11	V	A	1.6587
12	A	A	0.9488
13	A	A	0.2955
14	T	A	-0.3476
15	P	A	-1.1314
16	T	A	-0.9984
17	S	A	-0.5359
18	L	A	0.0000
19	L	A	0.8074
20	I	A	0.0000
21	S	A	-0.3583
22	W	A	0.0000
23	D	A	-2.2463
24	A	A	-1.0144
25	Q	A	0.0000
26	P	A	-0.4127
27	M	A	0.4455
28	Y	A	-0.2893
29	R	A	-1.6297
30	S	A	-0.2986
31	V	A	0.2801
32	S	A	0.2939
33	Y	A	0.3855
34	Y	A	0.0000
35	R	A	-0.4168
36	I	A	0.0000
37	T	A	-0.6014
38	Y	A	0.0000
39	G	A	0.0000
40	E	A	-1.5991
41	T	A	-1.2853
42	G	A	-1.2440
43	G	A	-1.3950
44	N	A	-1.5324
45	S	A	-0.8564
46	P	A	-0.3459
47	V	A	0.3701
48	Q	A	-0.9454
49	E	A	-1.6931
50	F	A	-0.6748
51	T	A	-0.1919
52	V	A	0.1527
53	P	A	-0.0984
54	G	A	-0.1824
55	S	A	-0.0958
56	S	A	0.0489
57	Y	A	0.3258
58	T	A	0.2615
59	A	A	0.0000
60	T	A	0.3047
61	I	A	0.0000
62	S	A	-0.6619
63	G	A	-1.0349
64	L	A	0.0000
65	K	A	-2.3730
66	P	A	-1.6575
67	G	A	-1.4465
68	V	A	-1.4153
69	D	A	-2.1304
70	Y	A	0.0000
71	T	A	-0.8284
72	I	A	0.0000
73	T	A	-0.1920
74	V	A	0.0000
75	Y	A	0.5476
76	A	A	0.0000
77	Y	A	1.1751
78	S	A	0.0000
79	Y	A	1.6267
80	Y	A	1.2587
81	K	A	-0.3727
82	G	A	0.3446
83	W	A	1.6329
84	Y	A	1.7402
85	W	A	1.1948
86	S	A	0.3712
87	P	A	0.1899
88	I	A	-0.1184
89	S	A	-0.4975
90	I	A	-0.6138
91	N	A	-1.6856
92	Y	A	-1.4289
93	R	A	-2.5497
94	T	A	-1.5253