Project name: query_structure

Chain sequence(s)	A: VSSVPTKLEVVAATPTSLLISWDAPAVTVVYYLITYGETGYPPYSMQAFEVPGSKSTATISGLKPGVDYTITVYAHYRPWGKSGSPISINYRT
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                                          (00:01:24)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:26)

• Minimal score value: -2.6623
• Maximal score value: 1.8036
• Average score: -0.3823
• Total score value: -35.5552

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	1.8036
2	S	A	0.7645
3	S	A	0.5753
4	V	A	0.1630
5	P	A	0.0000
6	T	A	-1.6327
7	K	A	-2.5787
8	L	A	0.0000
9	E	A	-1.7347
10	V	A	0.1896
11	V	A	1.5895
12	A	A	0.9237
13	A	A	0.3082
14	T	A	-0.3436
15	P	A	-1.1257
16	T	A	-1.0013
17	S	A	-0.5310
18	L	A	0.0000
19	L	A	0.7850
20	I	A	0.0000
21	S	A	-0.9095
22	W	A	0.0000
23	D	A	-2.6623
24	A	A	-1.2013
25	P	A	0.1053
26	A	A	0.5312
27	V	A	1.1145
28	T	A	0.4664
29	V	A	0.4953
30	V	A	0.7245
31	Y	A	-0.1900
32	Y	A	0.0000
33	L	A	-0.0985
34	I	A	0.0000
35	T	A	-0.2567
36	Y	A	-0.3135
37	G	A	0.0000
38	E	A	-0.9923
39	T	A	-0.7062
40	G	A	-0.1558
41	Y	A	0.9791
42	P	A	0.5202
43	P	A	0.3664
44	Y	A	1.1776
45	S	A	0.5079
46	M	A	0.1487
47	Q	A	-0.6183
48	A	A	-0.4146
49	F	A	-0.4302
50	E	A	-1.3975
51	V	A	0.0000
52	P	A	-0.9094
53	G	A	-0.4784
54	S	A	-0.9219
55	K	A	-2.0060
56	S	A	-1.4181
57	T	A	-0.7423
58	A	A	0.0000
59	T	A	0.2428
60	I	A	0.0000
61	S	A	-0.6568
62	G	A	-1.0321
63	L	A	0.0000
64	K	A	-2.3480
65	P	A	-1.6466
66	G	A	-1.4401
67	V	A	-1.3761
68	D	A	-2.0108
69	Y	A	0.0000
70	T	A	-0.7650
71	I	A	0.0000
72	T	A	0.0645
73	V	A	0.0000
74	Y	A	0.0965
75	A	A	0.0000
76	H	A	-0.1919
77	Y	A	0.1907
78	R	A	-0.8327
79	P	A	-0.1936
80	W	A	0.3279
81	G	A	-0.8429
82	K	A	-1.7673
83	S	A	-0.8277
84	G	A	-0.4667
85	S	A	-0.3706
86	P	A	0.0517
87	I	A	0.1039
88	S	A	-0.3174
89	I	A	-0.6785
90	N	A	-1.7094
91	Y	A	-1.4594
92	R	A	-2.5243
93	T	A	-1.6443