Project name: query_structure

Chain sequence(s)	A: MLPAPKNLVVSRVTEDSARLSWTAPDAAFDSFNIAYWEPAIGGEAIWLRVPGSERSYDLTGLKPGTEYKVWIHGVKGGASSPPLIARFTT
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]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:32)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:33)

• Minimal score value: -3.0753
• Maximal score value: 1.5281
• Average score: -0.6826
• Total score value: -61.4307

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	1.0577
2	L	A	0.4048
3	P	A	-0.2083
4	A	A	-0.4926
5	P	A	0.0000
6	K	A	-2.0387
7	N	A	-1.1930
8	L	A	0.2791
9	V	A	0.9948
10	V	A	0.0468
11	S	A	-0.6017
12	R	A	-1.9964
13	V	A	-0.9970
14	T	A	-1.7889
15	E	A	-3.0753
16	D	A	-2.7888
17	S	A	-2.0912
18	A	A	0.0000
19	R	A	-1.2040
20	L	A	0.0000
21	S	A	-0.3775
22	W	A	0.0000
23	T	A	-1.2933
24	A	A	-1.4254
25	P	A	-1.4094
26	D	A	-2.2759
27	A	A	-1.4467
28	A	A	-1.2002
29	F	A	0.0000
30	D	A	-2.4841
31	S	A	0.0000
32	F	A	0.0000
33	N	A	-0.6276
34	I	A	0.0000
35	A	A	0.0000
36	Y	A	0.4393
37	W	A	-0.2314
38	E	A	-0.7834
39	P	A	-0.4753
40	A	A	0.4913
41	I	A	1.3410
42	G	A	-0.0074
43	G	A	-0.4678
44	E	A	-1.3647
45	A	A	-0.1889
46	I	A	0.9810
47	W	A	0.9787
48	L	A	0.0806
49	R	A	-1.6002
50	V	A	0.0000
51	P	A	-1.5309
52	G	A	0.0000
53	S	A	-1.6180
54	E	A	-1.5245
55	R	A	-1.1648
56	S	A	-0.6631
57	Y	A	-0.7409
58	D	A	-1.6488
59	L	A	0.0000
60	T	A	-1.4368
61	G	A	-1.5113
62	L	A	0.0000
63	K	A	-3.0392
64	P	A	-2.6182
65	G	A	-1.8812
66	T	A	-1.9001
67	E	A	-1.9782
68	Y	A	0.0000
69	K	A	-0.9097
70	V	A	0.0000
71	W	A	0.9683
72	I	A	0.0000
73	H	A	-0.2270
74	G	A	0.0000
75	V	A	-1.3217
76	K	A	-1.8344
77	G	A	-1.4746
78	G	A	-1.1818
79	A	A	-0.6402
80	S	A	-0.3868
81	S	A	0.0000
82	P	A	0.2490
83	P	A	0.2506
84	L	A	0.8165
85	I	A	1.5281
86	A	A	0.2395
87	R	A	-1.6227
88	F	A	0.0000
89	T	A	-1.6520
90	T	A	-1.9358