Project name: query_structure

Chain sequence(s)	A: MLPAPKNLVVSRVTEDSARLSWTAPDAAFDSFTIWYAEAIGHGEAIVLTVPGSERSYDLTGLKPGTEYWVDIWGVKGGQQSKPLSAIFTT
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:02)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:02:05)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:06)

• Minimal score value: -3.0834
• Maximal score value: 2.1691
• Average score: -0.7005
• Total score value: -63.0407

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	0.4120
2	L	A	-0.2767
3	P	A	-0.6112
4	A	A	-1.1413
5	P	A	0.0000
6	K	A	-2.0330
7	N	A	-1.5302
8	L	A	-0.2000
9	V	A	1.1269
10	V	A	0.6170
11	S	A	-0.5744
12	R	A	-1.9872
13	V	A	-1.0276
14	T	A	-1.8096
15	E	A	-3.0834
16	D	A	-2.8010
17	S	A	-2.0610
18	A	A	0.0000
19	R	A	-1.1375
20	L	A	0.0000
21	S	A	-0.3857
22	W	A	0.0000
23	T	A	-1.3241
24	A	A	-1.4327
25	P	A	-1.3980
26	D	A	-2.2707
27	A	A	-1.4100
28	A	A	-1.1507
29	F	A	0.0000
30	D	A	-2.5308
31	S	A	-1.4965
32	F	A	0.0000
33	T	A	0.0000
34	I	A	0.0000
35	W	A	1.2827
36	Y	A	0.0000
37	A	A	0.0000
38	E	A	-0.5312
39	A	A	0.6978
40	I	A	1.2803
41	G	A	-0.4005
42	H	A	-1.2681
43	G	A	-1.2831
44	E	A	-1.8621
45	A	A	-0.2115
46	I	A	1.2122
47	V	A	2.1691
48	L	A	1.4872
49	T	A	0.5321
50	V	A	0.0000
51	P	A	-1.1447
52	G	A	0.0000
53	S	A	-1.6395
54	E	A	-1.6194
55	R	A	-1.2100
56	S	A	-0.6720
57	Y	A	-0.7452
58	D	A	-1.5112
59	L	A	0.0000
60	T	A	-1.3189
61	G	A	-1.5178
62	L	A	0.0000
63	K	A	-2.9919
64	P	A	-2.5649
65	G	A	-1.7628
66	T	A	-1.3604
67	E	A	-0.3583
68	Y	A	0.0000
69	W	A	1.1529
70	V	A	0.0000
71	D	A	0.3207
72	I	A	0.0000
73	W	A	-0.7221
74	G	A	0.0000
75	V	A	-1.7764
76	K	A	-2.2404
77	G	A	-1.8741
78	G	A	-1.9142
79	Q	A	-2.2413
80	Q	A	-2.1593
81	S	A	0.0000
82	K	A	-1.7494
83	P	A	-1.1823
84	L	A	-0.7196
85	S	A	0.2936
86	A	A	1.1526
87	I	A	1.8358
88	F	A	0.0000
89	T	A	-0.5778
90	T	A	-1.8099