Project name: query_structure

Chain sequence(s)	A: VSSVPTKLEVVAATPTSLLISWDAPAVTVDHYLITYGETGGNSPVQEFTVPGSKSTATISGLSPGVDYTITVYATYQYYDGGWYLSASPISINYRT
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                                          (00:00:24)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:25)

• Minimal score value: -2.5371
• Maximal score value: 1.7856
• Average score: -0.3615
• Total score value: -34.7025

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	1.7856
2	S	A	0.7392
3	S	A	0.5230
4	V	A	0.4632
5	P	A	0.0000
6	T	A	-1.5081
7	K	A	-2.5371
8	L	A	0.0000
9	E	A	-1.8759
10	V	A	0.0850
11	V	A	1.5213
12	A	A	0.8779
13	A	A	0.2917
14	T	A	-0.3834
15	P	A	-0.7997
16	T	A	-0.5263
17	S	A	-0.3231
18	L	A	0.0000
19	L	A	0.7085
20	I	A	0.0000
21	S	A	-0.8809
22	W	A	0.0000
23	D	A	-2.2269
24	A	A	-1.0256
25	P	A	0.1413
26	A	A	0.5573
27	V	A	0.7732
28	T	A	-0.1470
29	V	A	-0.6205
30	D	A	-1.2218
31	H	A	-1.0093
32	Y	A	0.0000
33	L	A	0.0170
34	I	A	0.0000
35	T	A	-0.3605
36	Y	A	-0.2718
37	G	A	0.0000
38	E	A	-1.2782
39	T	A	-1.2093
40	G	A	-1.2286
41	G	A	-1.3383
42	N	A	-1.5293
43	S	A	-0.8228
44	P	A	-0.2941
45	V	A	0.4882
46	Q	A	-0.7703
47	E	A	-1.4677
48	F	A	-0.4786
49	T	A	-0.2389
50	V	A	0.0000
51	P	A	-1.1442
52	G	A	-1.2767
53	S	A	-1.3517
54	K	A	-2.1904
55	S	A	-1.3852
56	T	A	-0.7220
57	A	A	0.0000
58	T	A	0.2239
59	I	A	0.0000
60	S	A	-0.4774
61	G	A	-0.6854
62	L	A	0.0000
63	S	A	-0.8297
64	P	A	-0.9847
65	G	A	-1.0743
66	V	A	-0.9179
67	D	A	-1.8698
68	Y	A	0.0000
69	T	A	-0.7257
70	I	A	0.0000
71	T	A	0.0000
72	V	A	0.0000
73	Y	A	0.6293
74	A	A	0.0000
75	T	A	0.0000
76	Y	A	0.4190
77	Q	A	-0.3141
78	Y	A	0.7339
79	Y	A	0.6512
80	D	A	-1.1722
81	G	A	-0.6934
82	G	A	-0.0228
83	W	A	1.1335
84	Y	A	1.5373
85	L	A	1.4737
86	S	A	0.8986
87	A	A	0.3684
88	S	A	0.0437
89	P	A	0.2404
90	I	A	0.0954
91	S	A	-0.5050
92	I	A	-0.7188
93	N	A	-1.7299
94	Y	A	-1.4391
95	R	A	-2.3360
96	T	A	-1.1828