Project name: query_structure

Chain sequence(s)	A: CLPDEFQCRSTGICIPLAWRCDGVNDCQDDSDETNCRATGRT
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                                          (00:00:19)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:19)

• Minimal score value: -2.4055
• Maximal score value: 1.108
• Average score: -0.7518
• Total score value: -31.5766

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	1.1080
2	L	A	1.1071
3	P	A	-0.1160
4	D	A	-1.1649
5	E	A	0.0510
6	F	A	0.0329
7	Q	A	-0.6728
8	C	A	0.0000
9	R	A	-2.3685
10	S	A	-1.5934
11	T	A	-0.7503
12	G	A	-0.3712
13	I	A	0.9621
14	C	A	0.8478
15	I	A	0.0000
16	P	A	0.1585
17	L	A	0.3126
18	A	A	0.0993
19	W	A	0.1992
20	R	A	-0.5742
21	C	A	-0.9829
22	D	A	-1.4180
23	G	A	-0.9625
24	V	A	-0.1999
25	N	A	-1.8666
26	D	A	-1.3367
27	C	A	0.0000
28	Q	A	-2.1897
29	D	A	-2.4055
30	D	A	-2.2296
31	S	A	0.0000
32	D	A	0.0000
33	E	A	-1.3059
34	T	A	-1.3494
35	N	A	-1.7005
36	C	A	-1.4459
37	R	A	-2.0510
38	A	A	-1.4124
39	T	A	-1.1909
40	G	A	-1.6064
41	R	A	-2.0908
42	T	A	-1.0992