Project name: query_structure

Chain sequence(s)	A: MAASSVPTKLEVVAATPTSLLISWDAPAVTVDHYVITYGETGGNSPVQEFTVPGSKSTATISGLKPGVDYTITVYAYEFYSGEYSHFSPISINYRT
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                                          (00:00:35)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:36)

• Minimal score value: -2.5444
• Maximal score value: 1.9301
• Average score: -0.4473
• Total score value: -42.9431

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	M	A	1.0672
2	A	A	0.5058
3	A	A	0.4075
4	S	A	0.1934
5	S	A	0.1246
6	V	A	0.1358
7	P	A	0.0000
8	T	A	-1.3789
9	K	A	-2.4499
10	L	A	-1.5087
11	E	A	-1.7693
12	V	A	0.1680
13	V	A	1.5528
14	A	A	0.8806
15	A	A	0.2961
16	T	A	-0.6048
17	P	A	-1.1802
18	T	A	-1.0293
19	S	A	-0.5633
20	L	A	0.0000
21	L	A	0.6900
22	I	A	0.0000
23	S	A	-0.8033
24	W	A	0.0000
25	D	A	-2.1975
26	A	A	-0.9505
27	P	A	-0.2017
28	A	A	0.1743
29	V	A	0.6361
30	T	A	0.4857
31	V	A	0.0423
32	D	A	-0.4553
33	H	A	-0.6648
34	Y	A	0.0000
35	V	A	-0.1415
36	I	A	0.0000
37	T	A	-0.6021
38	Y	A	0.0000
39	G	A	0.0000
40	E	A	-1.6131
41	T	A	-1.2377
42	G	A	-1.1810
43	G	A	-1.2881
44	N	A	-1.4924
45	S	A	-0.8508
46	P	A	-0.4083
47	V	A	0.2415
48	Q	A	-1.2415
49	E	A	-1.7017
50	F	A	-0.6716
51	T	A	-0.1653
52	V	A	0.0000
53	P	A	-1.0937
54	G	A	-1.2423
55	S	A	-1.3622
56	K	A	-2.0606
57	S	A	-1.3259
58	T	A	-0.6891
59	A	A	0.0000
60	T	A	0.2694
61	I	A	0.0000
62	S	A	-0.6729
63	G	A	-1.0429
64	L	A	0.0000
65	K	A	-2.3943
66	P	A	-1.6721
67	G	A	-1.4571
68	V	A	-1.5301
69	D	A	-2.0591
70	Y	A	0.0000
71	T	A	-0.7352
72	I	A	0.0000
73	T	A	-0.1401
74	V	A	0.0000
75	Y	A	0.1340
76	A	A	0.0000
77	Y	A	0.4365
78	E	A	0.0000
79	F	A	1.9301
80	Y	A	1.6077
81	S	A	0.2631
82	G	A	-0.3257
83	E	A	-0.6012
84	Y	A	1.0358
85	S	A	0.3042
86	H	A	-0.3184
87	F	A	0.0795
88	S	A	-0.0949
89	P	A	0.1141
90	I	A	0.2965
91	S	A	-0.2277
92	I	A	-0.3976
93	N	A	-1.6901
94	Y	A	-1.4574
95	R	A	-2.5444
96	T	A	-1.5281