Project name: query_structure

Chain sequence(s)	A: MLPAPKNLVVSRITEDSARLSWTAPDAAFDSFPIRYIETLIWGEAIWLYVPGSERSYDLTGLKPGTEYTVVISGVKGGESSYPLIAAFTT
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                                          (00:00:40)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:41)

• Minimal score value: -2.9904
• Maximal score value: 2.8294
• Average score: -0.4037
• Total score value: -36.3336

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	0.9419
2	L	A	0.3763
3	P	A	0.1275
4	A	A	0.0719
5	P	A	0.0000
6	K	A	-2.0795
7	N	A	-1.4750
8	L	A	0.1862
9	V	A	1.1159
10	V	A	0.3136
11	S	A	-0.5950
12	R	A	-1.9413
13	I	A	-0.8400
14	T	A	-1.6860
15	E	A	-2.9904
16	D	A	-2.7023
17	S	A	-2.0364
18	A	A	0.0000
19	R	A	-1.2483
20	L	A	0.0000
21	S	A	-0.3790
22	W	A	0.0000
23	T	A	-1.2894
24	A	A	-1.3797
25	P	A	-1.3975
26	D	A	-2.2407
27	A	A	-1.4333
28	A	A	-1.1756
29	F	A	0.0000
30	D	A	-2.7276
31	S	A	-0.9830
32	F	A	0.0000
33	P	A	0.0000
34	I	A	0.0000
35	R	A	0.3488
36	Y	A	0.2821
37	I	A	0.0000
38	E	A	0.3587
39	T	A	1.1535
40	L	A	2.4895
41	I	A	2.8294
42	W	A	2.0334
43	G	A	0.7246
44	E	A	-1.0101
45	A	A	-0.1423
46	I	A	0.8498
47	W	A	1.4856
48	L	A	1.5218
49	Y	A	1.5976
50	V	A	0.0000
51	P	A	-0.6933
52	G	A	0.0000
53	S	A	-1.4716
54	E	A	-1.4342
55	R	A	-0.9672
56	S	A	-0.5940
57	Y	A	-0.5895
58	D	A	-1.7186
59	L	A	0.0000
60	T	A	-1.3561
61	G	A	-1.5030
62	L	A	0.0000
63	K	A	-2.9684
64	P	A	-2.5204
65	G	A	-1.7771
66	T	A	0.0000
67	E	A	-0.8341
68	Y	A	0.0000
69	T	A	0.2022
70	V	A	0.0000
71	V	A	0.0000
72	I	A	0.0000
73	S	A	0.7106
74	G	A	0.0000
75	V	A	-1.2187
76	K	A	-2.3535
77	G	A	-2.0015
78	G	A	-2.0470
79	E	A	-2.3867
80	S	A	-0.7699
81	S	A	0.0000
82	Y	A	1.7344
83	P	A	0.9021
84	L	A	1.0967
85	I	A	2.2689
86	A	A	1.2667
87	A	A	0.4344
88	F	A	0.0000
89	T	A	-1.0281
90	T	A	-1.7724