Project name: initial

Chain sequence(s)	A: GIPEFKQKALVAKVSQREEMVKKCLGELTEVCKSLGKVFGVHYFNIFNTVTLKKLAESLSSDPEVLLQIDGVTEDKLEKYGAEVISVLQKYSEWTSPAEDS
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                                          (00:02:00)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:00)

• Minimal score value: -3.9011
• Maximal score value: 2.0511
• Average score: -1.0862
• Total score value: -109.7022

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	G	A	0.2545
2	I	A	1.4476
3	P	A	0.1755
4	E	A	-1.4046
5	F	A	-0.2795
6	K	A	-1.8704
7	Q	A	-2.2408
8	K	A	-2.2265
9	A	A	-0.3984
10	L	A	1.1688
11	V	A	2.0511
12	A	A	0.5811
13	K	A	-0.6812
14	V	A	0.1617
15	S	A	-1.2046
16	Q	A	-1.7106
17	R	A	-2.7594
18	E	A	-3.5980
19	E	A	-3.6113
20	M	A	0.0000
21	V	A	0.0000
22	K	A	-3.9011
23	K	A	-3.1274
24	C	A	0.0000
25	L	A	-1.8159
26	G	A	-1.8179
27	E	A	-1.8930
28	L	A	0.0000
29	T	A	-1.4348
30	E	A	-2.5550
31	V	A	0.0000
32	C	A	0.0000
33	K	A	-2.0415
34	S	A	-1.4101
35	L	A	0.0000
36	G	A	0.0000
37	K	A	-1.0627
38	V	A	1.1144
39	F	A	0.9659
40	G	A	0.1520
41	V	A	0.1526
42	H	A	-0.5059
43	Y	A	-0.4948
44	F	A	1.0440
45	N	A	0.0358
46	I	A	0.0000
47	F	A	0.0000
48	N	A	-1.2276
49	T	A	-0.7122
50	V	A	-1.0704
51	T	A	0.0000
52	L	A	0.0000
53	K	A	-2.2996
54	K	A	-2.3325
55	L	A	0.0000
56	A	A	0.0000
57	E	A	-3.0012
58	S	A	-1.4371
59	L	A	0.0000
60	S	A	-0.9620
61	S	A	-1.0986
62	D	A	-1.0491
63	P	A	-1.6154
64	E	A	-2.1331
65	V	A	-0.9096
66	L	A	0.0000
67	L	A	-2.0080
68	Q	A	-2.0724
69	I	A	0.0000
70	D	A	-2.5928
71	G	A	-1.7499
72	V	A	0.0000
73	T	A	-2.6589
74	E	A	-3.7546
75	D	A	-3.7472
76	K	A	-2.7536
77	L	A	-2.8467
78	E	A	-3.6586
79	K	A	-2.9623
80	Y	A	0.0000
81	G	A	0.0000
82	A	A	-1.0866
83	E	A	-1.2684
84	V	A	0.0000
85	I	A	-0.5022
86	S	A	-0.6706
87	V	A	-0.8304
88	L	A	0.0000
89	Q	A	-1.8102
90	K	A	-1.6127
91	Y	A	0.0000
92	S	A	-1.3685
93	E	A	-2.4812
94	W	A	-0.6748
95	T	A	-0.6345
96	S	A	-0.7473
97	P	A	-1.0663
98	A	A	-1.9172
99	E	A	-3.1507
100	D	A	-2.9996
101	S	A	-1.4872