Project name: EPSPS inhibitor (CPP-Link-Inhibitor)

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

• Minimal score value: -4.4284
• Maximal score value: 2.2896
• Average score: -1.626
• Total score value: -53.6578

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	C	A	0.4727
2	Y	A	0.1086
3	G	A	-1.3484
4	R	A	-2.9354
5	K	A	-2.7106
6	K	A	-3.3399
7	R	A	-4.4284
8	R	A	-3.4314
9	Q	A	-3.0280
10	R	A	-4.0526
11	R	A	-3.7515
12	C	A	-2.3915
13	G	A	-1.8445
14	G	A	-1.7290
15	G	A	-1.4306
16	S	A	-1.5287
17	R	A	-2.6125
18	A	A	-2.3718
19	R	A	-3.3314
20	D	A	-2.9697
21	G	A	-2.0949
22	G	A	-2.0983
23	S	A	-2.0257
24	G	A	-1.3388
25	G	A	-1.2735
26	S	A	-1.3472
27	Q	A	-1.7228
28	H	A	-0.6724
29	F	A	1.0668
30	Y	A	1.0631
31	Y	A	1.6298
32	S	A	1.5211
33	V	A	2.2896