Project name: query_structure

Chain sequence(s)	A: MLPAPKNLVVSRVTEDSARLSWTAPDAAFDSFFIYYIESYPAGEAIVLTVPGSCRSYDLTGLKPGTEYWVGIDGVKGGRWSTPLSAIFTT
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: -3.1998
• Maximal score value: 2.2298
• Average score: -0.5656
• Total score value: -50.9023

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	0.8193
2	L	A	0.2524
3	P	A	-0.0598
4	A	A	-0.3675
5	P	A	0.0000
6	K	A	-2.1377
7	N	A	-1.5595
8	L	A	-0.2332
9	V	A	1.0935
10	V	A	0.6050
11	S	A	-0.6467
12	R	A	-2.0343
13	V	A	-1.0820
14	T	A	-1.8274
15	E	A	-3.1062
16	D	A	-2.8357
17	S	A	-2.1459
18	A	A	0.0000
19	R	A	-1.2571
20	L	A	0.0000
21	S	A	-0.2976
22	W	A	0.0000
23	T	A	-1.2420
24	A	A	0.0000
25	P	A	-1.3919
26	D	A	-2.1468
27	A	A	-1.4221
28	A	A	-1.1764
29	F	A	0.0000
30	D	A	-2.5977
31	S	A	-1.0272
32	F	A	0.0000
33	F	A	0.9977
34	I	A	0.0000
35	Y	A	1.2127
36	Y	A	0.8462
37	I	A	0.0000
38	E	A	-1.6023
39	S	A	-0.5754
40	Y	A	0.5861
41	P	A	0.0768
42	A	A	-0.3120
43	G	A	-1.0940
44	E	A	-1.5740
45	A	A	0.0041
46	I	A	1.1013
47	V	A	2.2298
48	L	A	1.5291
49	T	A	0.6174
50	V	A	0.0000
51	P	A	-0.7165
52	G	A	0.0000
53	S	A	-1.0548
54	C	A	-0.5563
55	R	A	-0.6226
56	S	A	-0.3391
57	Y	A	-0.5394
58	D	A	-1.7339
59	L	A	0.0000
60	T	A	-1.3915
61	G	A	-1.5246
62	L	A	0.0000
63	K	A	-3.1998
64	P	A	-2.6109
65	G	A	-1.9704
66	T	A	-2.2385
67	E	A	-1.6576
68	Y	A	0.0000
69	W	A	0.7084
70	V	A	0.0000
71	G	A	0.0000
72	I	A	0.0000
73	D	A	0.0000
74	G	A	0.0000
75	V	A	-0.9901
76	K	A	-1.8946
77	G	A	-1.7846
78	G	A	-1.7562
79	R	A	-1.8099
80	W	A	-0.0498
81	S	A	0.0000
82	T	A	0.1628
83	P	A	-0.0880
84	L	A	-0.3450
85	S	A	0.5576
86	A	A	1.3052
87	I	A	2.0567
88	F	A	0.0000
89	T	A	-1.0163
90	T	A	-2.0216