Project name: query_structure

Chain sequence(s)	A: MAVSDVPRKLEVVAATPTSLLISWDGIGGWYGYYYRITYGETGGNSPVQEFTVPYSYSTATISGLKPGVDYTITVYAVTYYNYAYTVYSSISINYRT
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                                          (00:01:11)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:12)

• Minimal score value: -3.3565
• Maximal score value: 2.1281
• Average score: -0.1489
• Total score value: -14.447

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	1.4313
2	A	A	1.1004
3	V	A	1.5029
4	S	A	0.4472
5	D	A	0.1884
6	V	A	-0.2114
7	P	A	0.0000
8	R	A	-3.1307
9	K	A	-3.3565
10	L	A	0.0000
11	E	A	-2.0333
12	V	A	0.1348
13	V	A	1.5698
14	A	A	0.9214
15	A	A	0.3394
16	T	A	-0.3256
17	P	A	-1.1101
18	T	A	-0.9970
19	S	A	-0.5058
20	L	A	0.0000
21	L	A	0.8079
22	I	A	0.0000
23	S	A	-0.8315
24	W	A	0.0000
25	D	A	-3.0647
26	G	A	-1.3513
27	I	A	-0.3810
28	G	A	-0.3017
29	G	A	0.3789
30	W	A	1.4214
31	Y	A	1.3610
32	G	A	1.4564
33	Y	A	2.0679
34	Y	A	1.7762
35	Y	A	0.0000
36	R	A	0.0256
37	I	A	0.0000
38	T	A	-0.6009
39	Y	A	-0.4133
40	G	A	0.0000
41	E	A	-1.7326
42	T	A	-1.3581
43	G	A	-1.3563
44	G	A	-1.2593
45	N	A	-1.6738
46	S	A	-0.8492
47	P	A	-0.3306
48	V	A	0.3067
49	Q	A	-1.2011
50	E	A	-1.8083
51	F	A	-0.6681
52	T	A	0.2995
53	V	A	0.9760
54	P	A	1.2408
55	Y	A	2.1281
56	S	A	1.1278
57	Y	A	1.2864
58	S	A	0.1525
59	T	A	0.1113
60	A	A	0.0000
61	T	A	0.0875
62	I	A	0.0000
63	S	A	-0.6492
64	G	A	-1.0261
65	L	A	0.0000
66	K	A	-2.3863
67	P	A	-1.6688
68	G	A	-1.4889
69	V	A	-1.5025
70	D	A	-2.0660
71	Y	A	0.0000
72	T	A	-0.7888
73	I	A	0.0000
74	T	A	-0.3133
75	V	A	0.0000
76	Y	A	0.5709
77	A	A	0.0000
78	V	A	0.0000
79	T	A	0.0000
80	Y	A	1.6575
81	Y	A	0.9465
82	N	A	-0.0055
83	Y	A	1.3104
84	A	A	1.1524
85	Y	A	1.8315
86	T	A	1.4967
87	V	A	1.4231
88	Y	A	1.5051
89	S	A	0.5942
90	S	A	0.2373
91	I	A	-0.3378
92	S	A	-0.6864
93	I	A	-0.7414
94	N	A	-1.7345
95	Y	A	-1.4995
96	R	A	-2.5509
97	T	A	-1.5220