Project name: query_structure

Chain sequence(s)	A: VSDVPRDLEVVAATPTSLLISWDAPAVTVDYYVITYGETGYWPYYWQEFEVPGSKSTATISGLKPGVDYTITVYAAGHYNSYYYSYSPISINYRT
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                                          (00:00:31)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:31)

• Minimal score value: -3.2794
• Maximal score value: 2.4224
• Average score: -0.3421
• Total score value: -32.4979

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	1.6752
2	S	A	0.3932
3	D	A	-0.1396
4	V	A	-0.4987
5	P	A	0.0000
6	R	A	-2.9784
7	D	A	-3.2794
8	L	A	0.0000
9	E	A	-2.0615
10	V	A	0.1523
11	V	A	1.5715
12	A	A	0.9138
13	A	A	0.3313
14	T	A	-0.3316
15	P	A	-1.1061
16	T	A	-0.9928
17	S	A	-0.5174
18	L	A	0.0000
19	L	A	0.7775
20	I	A	0.0000
21	S	A	-1.1173
22	W	A	0.0000
23	D	A	-3.1372
24	A	A	-1.5977
25	P	A	-0.3902
26	A	A	0.2760
27	V	A	0.6228
28	T	A	-0.0153
29	V	A	-0.4209
30	D	A	-0.8841
31	Y	A	-0.9982
32	Y	A	0.0000
33	V	A	-0.6144
34	I	A	0.0000
35	T	A	-1.0859
36	Y	A	-0.4758
37	G	A	0.0000
38	E	A	-0.3224
39	T	A	-0.3862
40	G	A	0.4484
41	Y	A	2.1671
42	W	A	2.2255
43	P	A	1.5656
44	Y	A	2.4224
45	Y	A	1.9359
46	W	A	0.5986
47	Q	A	-1.4225
48	E	A	-2.2331
49	F	A	-1.3555
50	E	A	-1.7891
51	V	A	0.0000
52	P	A	-1.2838
53	G	A	-1.1757
54	S	A	-1.2158
55	K	A	-2.1205
56	S	A	-1.4252
57	T	A	-0.7572
58	A	A	0.0000
59	T	A	0.0752
60	I	A	0.0000
61	S	A	-0.6527
62	G	A	-1.0254
63	L	A	0.0000
64	K	A	-2.3575
65	P	A	-1.6676
66	G	A	-1.4680
67	V	A	-1.4174
68	D	A	-2.0308
69	Y	A	0.0000
70	T	A	-0.5765
71	I	A	0.0000
72	T	A	0.0000
73	V	A	0.0000
74	Y	A	0.1768
75	A	A	0.0000
76	A	A	0.0000
77	G	A	0.0000
78	H	A	0.2796
79	Y	A	1.0673
80	N	A	-0.3762
81	S	A	0.3361
82	Y	A	1.7479
83	Y	A	1.9004
84	Y	A	1.7109
85	S	A	0.6067
86	Y	A	0.3520
87	S	A	-0.0728
88	P	A	-0.1688
89	I	A	-0.2619
90	S	A	-0.6743
91	I	A	-0.7363
92	N	A	-1.7123
93	Y	A	-1.4617
94	R	A	-2.5262
95	T	A	-1.5120