Project name: query_structure

Chain sequence(s)	A: KKNMLLVNPIVGIGGLFVGAPMLTANLGISSYAAKKVIDDINTGSAVATIIALVTAVVGGGLITAGIVATTKSLIKKYGAKYSAAW
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                                          (00:00:36)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:36)

• Minimal score value: -2.9939
• Maximal score value: 3.2582
• Average score: 0.0775
• Total score value: 6.6608

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	K	A	-2.7653
2	K	A	-2.7930
3	N	A	-1.2477
4	M	A	1.2129
5	L	A	2.3267
6	L	A	2.7392
7	V	A	2.3926
8	N	A	0.7860
9	P	A	1.0434
10	I	A	2.2812
11	V	A	2.8312
12	G	A	1.8223
13	I	A	3.2582
14	G	A	2.5513
15	G	A	1.9300
16	L	A	2.6761
17	F	A	2.4304
18	V	A	2.3720
19	G	A	0.8106
20	A	A	0.6540
21	P	A	-0.0692
22	M	A	0.4858
23	L	A	0.0000
24	T	A	-0.5215
25	A	A	-0.5805
26	N	A	-1.1387
27	L	A	0.0000
28	G	A	-0.7281
29	I	A	0.0000
30	S	A	-0.2781
31	S	A	-0.2647
32	Y	A	0.4154
33	A	A	0.0000
34	A	A	0.0000
35	K	A	-2.2635
36	K	A	-1.9946
37	V	A	0.0000
38	I	A	0.0000
39	D	A	-2.9939
40	D	A	-1.7216
41	I	A	0.0000
42	N	A	-2.2930
43	T	A	-1.3691
44	G	A	-1.0496
45	S	A	-0.2630
46	A	A	0.3577
47	V	A	0.8341
48	A	A	0.6802
49	T	A	0.4892
50	I	A	0.0000
51	I	A	0.8720
52	A	A	0.6639
53	L	A	0.9079
54	V	A	0.0000
55	T	A	0.3359
56	A	A	0.4990
57	V	A	0.7073
58	V	A	0.3466
59	G	A	-0.1104
60	G	A	-0.4631
61	G	A	-0.3817
62	L	A	0.1266
63	I	A	0.0000
64	T	A	0.0828
65	A	A	0.1832
66	G	A	-0.2703
67	I	A	0.2205
68	V	A	0.0000
69	A	A	0.0226
70	T	A	-0.2492
71	T	A	0.0000
72	K	A	-1.1048
73	S	A	-0.9398
74	L	A	-0.5832
75	I	A	-1.1643
76	K	A	-2.2228
77	K	A	-1.7843
78	Y	A	-0.1050
79	G	A	-0.8670
80	A	A	-1.2748
81	K	A	-1.0340
82	Y	A	0.3727
83	S	A	0.0000
84	A	A	-0.4920
85	A	A	0.7889
86	W	A	0.5322