Project name: query_structure

Chain sequence(s)	A: YSRCQLQGFNCVVRSYGLPTIPCCRGLTCRSYFPGSTYGRCQRY
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:02)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:00:52)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:53)

• Minimal score value: -2.477
• Maximal score value: 2.0723
• Average score: -0.1088
• Total score value: -4.7883

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	Y	A	0.6628
2	S	A	-0.2014
3	R	A	-1.0631
4	C	A	-0.3183
5	Q	A	0.1392
6	L	A	-0.2927
7	Q	A	-1.6640
8	G	A	-1.5082
9	F	A	-0.2448
10	N	A	-1.0621
11	C	A	-0.2036
12	V	A	0.7327
13	V	A	0.6551
14	R	A	-0.4175
15	S	A	0.8232
16	Y	A	1.2062
17	G	A	0.6042
18	L	A	1.9189
19	P	A	0.9602
20	T	A	1.2455
21	I	A	1.9532
22	P	A	0.9048
23	C	A	-0.4253
24	C	A	-0.8185
25	R	A	-1.8772
26	G	A	-1.6388
27	L	A	-1.4626
28	T	A	-1.3306
29	C	A	-0.8287
30	R	A	-1.3947
31	S	A	0.2325
32	Y	A	1.6769
33	F	A	2.0723
34	P	A	0.7589
35	G	A	0.1275
36	S	A	0.5995
37	T	A	0.6500
38	Y	A	0.9209
39	G	A	0.0000
40	R	A	-1.8023
41	C	A	0.0000
42	Q	A	-2.4770
43	R	A	-2.2897
44	Y	A	-0.3117