Project name: query_structure

Chain sequence(s)	A: MLPAPKNLVVSRVTEDSARLSWTAPDAAFDSFYIEYWEPTSDGEAIALNVPGSERSYDLTGLKPGTEYFVEIWGVKGGPRSPPLSAWFTTGG
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                                          (00:00:52)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:53)

• Minimal score value: -3.1274
• Maximal score value: 1.2325
• Average score: -0.8911
• Total score value: -81.9813

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	0.8078
2	L	A	-0.0010
3	P	A	-0.3332
4	A	A	-0.6108
5	P	A	0.0000
6	K	A	-1.7928
7	N	A	-1.3961
8	L	A	-0.1402
9	V	A	1.1576
10	V	A	0.5482
11	S	A	-0.5945
12	R	A	-2.0070
13	V	A	-1.0674
14	T	A	-1.8573
15	E	A	-3.1274
16	D	A	-2.7333
17	S	A	-2.0389
18	A	A	0.0000
19	R	A	-1.1602
20	L	A	0.0000
21	S	A	-0.3229
22	W	A	0.0000
23	T	A	-1.2102
24	A	A	-1.3536
25	P	A	-1.3656
26	D	A	-2.2672
27	A	A	-1.4762
28	A	A	-1.2516
29	F	A	0.0000
30	D	A	-2.5864
31	S	A	-1.9080
32	F	A	0.0000
33	Y	A	-0.5924
34	I	A	0.0000
35	E	A	-0.0769
36	Y	A	0.0000
37	W	A	-0.5753
38	E	A	-1.3026
39	P	A	-0.8383
40	T	A	-0.8585
41	S	A	-1.6577
42	D	A	-2.4957
43	G	A	-2.0464
44	E	A	-2.1444
45	A	A	-0.7308
46	I	A	0.4179
47	A	A	0.0050
48	L	A	-0.1894
49	N	A	-1.1823
50	V	A	0.0000
51	P	A	-1.3638
52	G	A	0.0000
53	S	A	-1.5905
54	E	A	-1.4849
55	R	A	-1.1204
56	S	A	-0.5941
57	Y	A	-0.6914
58	D	A	-1.6146
59	L	A	0.0000
60	T	A	-1.3952
61	G	A	-1.4726
62	L	A	0.0000
63	K	A	-2.9930
64	P	A	-2.6364
65	G	A	-2.0147
66	T	A	-1.9193
67	E	A	-1.2539
68	Y	A	0.0000
69	F	A	0.3863
70	V	A	0.0000
71	E	A	-0.0519
72	I	A	0.0000
73	W	A	-0.6656
74	G	A	0.0000
75	V	A	-1.8960
76	K	A	-2.4763
77	G	A	-1.8841
78	G	A	-1.7434
79	P	A	-1.4785
80	R	A	-1.9256
81	S	A	0.0000
82	P	A	-0.4024
83	P	A	-0.6086
84	L	A	-0.4143
85	S	A	0.0682
86	A	A	0.8393
87	W	A	1.2325
88	F	A	0.0000
89	T	A	-0.8883
90	T	A	0.0000
91	G	A	-1.8269
92	G	A	-1.7449