Project name: esmif

Chain sequence(s)	A: SNAMSYKQGKISIKDSDTDTADYHLEAGDFFRSFGEDDSARLQYEKSLSFKQDESSKSKIKDQFPE
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                                          (00:01:39)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:39)

• Minimal score value: -3.5072
• Maximal score value: 0.4602
• Average score: -1.8107
• Total score value: -119.5065

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	S	A	-2.2101
2	N	A	-2.7436
3	A	A	-1.6994
4	M	A	-0.4669
5	S	A	-0.2944
6	Y	A	-0.6305
7	K	A	-2.6288
8	Q	A	-2.5896
9	G	A	-2.0108
10	K	A	-2.5325
11	I	A	-0.6948
12	S	A	-0.6546
13	I	A	-0.5369
14	K	A	-2.7670
15	D	A	-3.5072
16	S	A	-3.1767
17	D	A	-3.3032
18	T	A	-2.4896
19	D	A	-2.4312
20	T	A	-1.7054
21	A	A	-2.0673
22	D	A	-2.4855
23	Y	A	-2.4106
24	H	A	-1.7789
25	L	A	-1.9370
26	E	A	-2.5363
27	A	A	0.0000
28	G	A	0.0000
29	D	A	-2.0564
30	F	A	-0.6289
31	F	A	0.0000
32	R	A	-2.0293
33	S	A	-0.4730
34	F	A	0.4602
35	G	A	-1.2682
36	E	A	-2.4247
37	D	A	-3.2829
38	D	A	-2.8456
39	S	A	-1.7470
40	A	A	0.0000
41	R	A	-1.8667
42	L	A	-0.3468
43	Q	A	-1.3687
44	Y	A	0.0000
45	E	A	-1.8705
46	K	A	-1.7395
47	S	A	0.0000
48	L	A	-2.0566
49	S	A	-1.1311
50	F	A	-0.8177
51	K	A	-2.3340
52	Q	A	-2.7101
53	D	A	-2.5521
54	E	A	-2.9547
55	S	A	-1.9966
56	S	A	0.0000
57	K	A	-3.1480
58	S	A	-2.5969
59	K	A	-2.5296
60	I	A	-2.5405
61	K	A	-3.4529
62	D	A	-3.4246
63	Q	A	-2.6477
64	F	A	-2.2362
65	P	A	-2.2066
66	E	A	-2.3938