Project name: query_structure

Chain sequence(s)	A: MLPAPKNLVVSRVTEDSARLSWTAPDAAFDSFNIHYAEYPDFGEAIVLTVPGSERSYDLTGLKPGTEYIVDIWGVKGGLGSWPLSAIFTTGG
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                                          (00:00:34)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:35)

• Minimal score value: -3.1131
• Maximal score value: 1.9042
• Average score: -0.5352
• Total score value: -49.2377

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	1.4141
2	L	A	0.8717
3	P	A	0.1663
4	A	A	0.0891
5	P	A	0.0000
6	K	A	-1.9928
7	N	A	-1.3331
8	L	A	-0.1281
9	V	A	1.1717
10	V	A	0.6086
11	S	A	-0.6351
12	R	A	-1.8557
13	V	A	-1.1369
14	T	A	-1.9609
15	E	A	-3.1131
16	D	A	-3.0395
17	S	A	-2.2072
18	A	A	0.0000
19	R	A	-1.2196
20	L	A	0.0000
21	S	A	-0.3699
22	W	A	0.0000
23	T	A	-1.2850
24	A	A	-1.4098
25	P	A	-1.3351
26	D	A	-2.2182
27	A	A	-1.4650
28	A	A	-1.2008
29	F	A	0.0000
30	D	A	-2.5353
31	S	A	-1.4400
32	F	A	0.0000
33	N	A	0.2251
34	I	A	0.0000
35	H	A	0.7232
36	Y	A	0.0000
37	A	A	0.0000
38	E	A	-0.6427
39	Y	A	0.1546
40	P	A	-0.2837
41	D	A	-1.3624
42	F	A	0.4171
43	G	A	-0.8040
44	E	A	-1.4081
45	A	A	0.2018
46	I	A	1.0740
47	V	A	1.9042
48	L	A	1.2105
49	T	A	0.3435
50	V	A	0.0000
51	P	A	-1.1409
52	G	A	0.0000
53	S	A	-1.5988
54	E	A	-1.6782
55	R	A	-0.9519
56	S	A	-0.6433
57	Y	A	-0.7103
58	D	A	-1.6732
59	L	A	0.0000
60	T	A	-1.4924
61	G	A	-1.5608
62	L	A	0.0000
63	K	A	-3.0602
64	P	A	-2.6935
65	G	A	-1.9776
66	T	A	-1.7183
67	E	A	-0.7990
68	Y	A	0.0000
69	I	A	0.8939
70	V	A	0.0000
71	D	A	0.2942
72	I	A	0.0000
73	W	A	0.2384
74	G	A	0.0000
75	V	A	-0.4999
76	K	A	-1.5480
77	G	A	-1.2938
78	G	A	-0.8784
79	L	A	0.1213
80	G	A	0.4954
81	S	A	0.0000
82	W	A	1.3806
83	P	A	0.2385
84	L	A	-0.0496
85	S	A	0.4543
86	A	A	1.0531
87	I	A	1.6631
88	F	A	0.0000
89	T	A	-0.6605
90	T	A	0.0000
91	G	A	-1.8489
92	G	A	-1.7865