Project name: pep5

Chain sequence(s)	A: MKDRCLKYCGICCKECKCVPSGTYGNKHECACYRDKLSSKKTPKCP
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)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:54)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:55)

• Minimal score value: -3.1534
• Maximal score value: 0.4656
• Average score: -1.2816
• Total score value: -58.9558

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	-0.5413
2	K	A	-2.2378
3	D	A	-2.4606
4	R	A	-1.7494
5	C	A	0.0000
6	L	A	-0.2143
7	K	A	-1.3034
8	Y	A	0.2514
9	C	A	0.0000
10	G	A	-0.0964
11	I	A	0.1518
12	C	A	0.0000
13	C	A	-0.5111
14	K	A	-2.0335
15	E	A	-2.0697
16	C	A	-1.3001
17	K	A	-1.9397
18	C	A	-0.5853
19	V	A	-0.3119
20	P	A	-1.1232
21	S	A	-0.9323
22	G	A	-0.4328
23	T	A	0.0696
24	Y	A	0.4656
25	G	A	-1.1881
26	N	A	-2.5927
27	K	A	-3.0246
28	H	A	-3.1534
29	E	A	-2.9071
30	C	A	-1.8336
31	A	A	-1.2853
32	C	A	-0.9413
33	Y	A	0.0000
34	R	A	-2.4844
35	D	A	-2.5536
36	K	A	-1.7319
37	L	A	-1.4756
38	S	A	-1.7009
39	S	A	-1.6166
40	K	A	-2.6821
41	K	A	-2.8552
42	T	A	-1.8980
43	P	A	-1.7819
44	K	A	-1.5957
45	C	A	-0.6057
46	P	A	-0.1437