Project name: query_structure

Chain sequence(s)	A: VSSVPTKLEVVAATPTSLLISWDAPAVTVDFYHITYGETGWYSGYQEFTVPGSKSTATISGLKPGVDYTITVYAAYMYYSQYEWSSPISINYRT
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                                          (00:01:10)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:12)

• Minimal score value: -2.6787
• Maximal score value: 1.8131
• Average score: -0.3134
• Total score value: -29.4604

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	1.8131
2	S	A	0.8376
3	S	A	0.7335
4	V	A	0.6387
5	P	A	0.0000
6	T	A	-1.6431
7	K	A	-2.6787
8	L	A	0.0000
9	E	A	-1.9146
10	V	A	0.1265
11	V	A	1.5502
12	A	A	0.9031
13	A	A	0.3147
14	T	A	-0.3398
15	P	A	-1.1227
16	T	A	-0.9986
17	S	A	-0.5278
18	L	A	0.0000
19	L	A	0.7598
20	I	A	0.0000
21	S	A	-0.9653
22	W	A	0.0000
23	D	A	-2.6560
24	A	A	-1.2197
25	P	A	0.0623
26	A	A	0.4957
27	V	A	0.7500
28	T	A	0.0518
29	V	A	-0.1568
30	D	A	-0.9809
31	F	A	-0.4546
32	Y	A	0.0000
33	H	A	-0.0997
34	I	A	0.0000
35	T	A	-0.7937
36	Y	A	-0.6801
37	G	A	0.0000
38	E	A	-0.8135
39	T	A	-0.4312
40	G	A	0.1867
41	W	A	1.3477
42	Y	A	1.5859
43	S	A	0.4774
44	G	A	-0.1850
45	Y	A	-0.1912
46	Q	A	-1.5200
47	E	A	-1.8956
48	F	A	-0.5813
49	T	A	-0.1374
50	V	A	0.0000
51	P	A	-0.9509
52	G	A	-1.1034
53	S	A	-1.2594
54	K	A	-2.0915
55	S	A	-1.3524
56	T	A	-0.7432
57	A	A	0.0000
58	T	A	0.2410
59	I	A	0.0000
60	S	A	-0.6609
61	G	A	-1.0288
62	L	A	0.0000
63	K	A	-2.3639
64	P	A	-1.6646
65	G	A	-1.4691
66	V	A	-1.4326
67	D	A	-2.0307
68	Y	A	0.0000
69	T	A	-0.7211
70	I	A	0.0000
71	T	A	-0.2398
72	V	A	0.0000
73	Y	A	0.5138
74	A	A	0.0000
75	A	A	0.0000
76	Y	A	0.6060
77	M	A	1.2174
78	Y	A	1.5726
79	Y	A	1.4829
80	S	A	0.4122
81	Q	A	-0.0109
82	Y	A	0.7980
83	E	A	0.3968
84	W	A	1.0092
85	S	A	0.0000
86	S	A	0.0780
87	P	A	0.1772
88	I	A	0.0838
89	S	A	-0.5394
90	I	A	-0.7161
91	N	A	-1.7352
92	Y	A	-1.5099
93	R	A	-2.5476
94	T	A	-1.5253