Project name: query_structure

Chain sequence(s)	A: MGVSDVPRDLEVVAATPTSLLISWSRPKGSIKYYRITYGETGGNSPVQEFTVPRTDHTATISGLKPGVDYTITVYAVKGQYYQEPHYYPISINYRTEIDKPS
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                                          (00:01:22)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:22)

• Minimal score value: -3.4262
• Maximal score value: 1.5244
• Average score: -0.8657
• Total score value: -88.2982

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	1.0669
2	G	A	0.3827
3	V	A	0.5144
4	S	A	-0.2757
5	D	A	-0.9874
6	V	A	-0.6526
7	P	A	0.0000
8	R	A	-3.4262
9	D	A	-3.3518
10	L	A	0.0000
11	E	A	-1.9968
12	V	A	0.0665
13	V	A	1.5244
14	A	A	0.8828
15	A	A	0.0316
16	T	A	-0.9191
17	P	A	-1.8395
18	T	A	-1.1964
19	S	A	-0.6466
20	L	A	0.0000
21	L	A	0.7380
22	I	A	0.0000
23	S	A	-1.0234
24	W	A	0.0000
25	S	A	-2.7858
26	R	A	-3.4164
27	P	A	0.0000
28	K	A	-2.3979
29	G	A	-1.7422
30	S	A	-1.8299
31	I	A	0.0000
32	K	A	-2.4417
33	Y	A	-1.4044
34	Y	A	0.0000
35	R	A	-0.7658
36	I	A	0.0000
37	T	A	0.0000
38	Y	A	-0.2820
39	G	A	0.0000
40	E	A	-1.5193
41	T	A	-1.2225
42	G	A	-1.2230
43	G	A	-1.3984
44	N	A	-1.5421
45	S	A	-0.8338
46	P	A	-0.2976
47	V	A	0.4789
48	Q	A	-0.7713
49	E	A	-1.5926
50	F	A	-0.6379
51	T	A	-0.5302
52	V	A	0.0000
53	P	A	-1.5220
54	R	A	-2.6919
55	T	A	-1.6865
56	D	A	-1.6509
57	H	A	-1.6006
58	T	A	-0.5549
59	A	A	0.0000
60	T	A	0.2418
61	I	A	0.0000
62	S	A	-0.6370
63	G	A	-0.9882
64	L	A	0.0000
65	K	A	-2.4232
66	P	A	-2.0025
67	G	A	-1.4944
68	V	A	-1.2069
69	D	A	-2.1155
70	Y	A	0.0000
71	T	A	-0.7659
72	I	A	0.0000
73	T	A	-0.1789
74	V	A	0.0000
75	Y	A	0.3304
76	A	A	0.0000
77	V	A	0.0000
78	K	A	-1.7041
79	G	A	-1.5758
80	Q	A	-1.4437
81	Y	A	0.7162
82	Y	A	0.5448
83	Q	A	-1.7260
84	E	A	-2.3906
85	P	A	-1.7091
86	H	A	-1.3064
87	Y	A	0.2943
88	Y	A	0.4993
89	P	A	0.2364
90	I	A	-0.0730
91	S	A	-0.3647
92	I	A	-0.7328
93	N	A	-1.7161
94	Y	A	-1.5860
95	R	A	-2.5101
96	T	A	0.0000
97	E	A	-2.2611
98	I	A	-1.3581
99	D	A	-2.7584
100	K	A	-2.6078
101	P	A	-1.4977
102	S	A	-1.0565