Project name: query_structure

Chain sequence(s)	A: MLPAPKNLVVSRVTEDSARLSWTAPDAAFDSFPIRYIETLIWGEAIWLDVPGSERSYDLTGLKPGTEYVVVIDGVKGGDHSKPLVATFTT
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                                          (00:00:41)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:41)

• Minimal score value: -3.0775
• Maximal score value: 2.8692
• Average score: -0.6644
• Total score value: -59.8003

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	0.4265
2	L	A	-0.3640
3	P	A	-0.5563
4	A	A	-1.1943
5	P	A	0.0000
6	K	A	-2.3142
7	N	A	-1.3878
8	L	A	0.1205
9	V	A	1.1019
10	V	A	0.3015
11	S	A	-0.6225
12	R	A	-2.0177
13	V	A	-1.0492
14	T	A	-1.7981
15	E	A	-3.0775
16	D	A	-2.7863
17	S	A	-2.1148
18	A	A	0.0000
19	R	A	-1.2252
20	L	A	0.0000
21	S	A	-0.4379
22	W	A	0.0000
23	T	A	-1.3633
24	A	A	-1.4624
25	P	A	-1.3996
26	D	A	-2.2963
27	A	A	-1.4034
28	A	A	0.0000
29	F	A	0.0000
30	D	A	-2.7319
31	S	A	-1.8905
32	F	A	0.0000
33	P	A	-0.8989
34	I	A	0.0000
35	R	A	0.0068
36	Y	A	0.4647
37	I	A	0.5708
38	E	A	0.4700
39	T	A	1.2812
40	L	A	2.5244
41	I	A	2.8692
42	W	A	2.0927
43	G	A	0.8205
44	E	A	-0.9476
45	A	A	-0.0129
46	I	A	0.9234
47	W	A	0.9350
48	L	A	0.0500
49	D	A	-1.4840
50	V	A	0.0000
51	P	A	-1.5741
52	G	A	0.0000
53	S	A	-1.6982
54	E	A	-1.9003
55	R	A	-1.2498
56	S	A	-0.7642
57	Y	A	-1.0029
58	D	A	-1.7510
59	L	A	0.0000
60	T	A	-1.3882
61	G	A	-1.5217
62	L	A	0.0000
63	K	A	-3.0193
64	P	A	-2.5812
65	G	A	-1.8102
66	T	A	-1.2890
67	E	A	-0.8475
68	Y	A	0.0000
69	V	A	0.3746
70	V	A	0.0000
71	V	A	0.0000
72	I	A	0.0000
73	D	A	0.0000
74	G	A	0.0000
75	V	A	-2.2103
76	K	A	-2.4279
77	G	A	-2.0503
78	G	A	-2.1981
79	D	A	-2.7994
80	H	A	-2.3514
81	S	A	0.0000
82	K	A	-1.7334
83	P	A	-0.8112
84	L	A	0.2046
85	V	A	1.7429
86	A	A	1.2466
87	T	A	0.4606
88	F	A	0.0000
89	T	A	-1.0835
90	T	A	-1.8890