Project name: query_structure

Chain sequence(s)	D: PTGNNAEICLLPLDYGPCRALLLRYYYDRYTQSCRQFLYGGCEGNANNFYTWEACDDACWRIE
Selected Chain(s)	D
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 D 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                                          (00:00:21)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:21)

• Minimal score value: -2.6171
• Maximal score value: 2.1648
• Average score: -0.484
• Total score value: -30.492

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
1A	P	D	-0.8810
1B	T	D	-0.7920
1C	G	D	-0.9960
1D	N	D	-1.6480
1	N	D	-1.3247
2	A	D	-1.4073
3	E	D	-1.7356
4	I	D	-0.2830
5	C	D	0.0000
6	L	D	0.0888
7	L	D	0.1791
8	P	D	0.1705
9	L	D	0.6020
10	D	D	-0.3196
11	Y	D	0.6923
12	G	D	-0.7654
13	P	D	-0.8735
14	C	D	-0.6800
15	R	D	-1.1911
16	A	D	0.4617
17	L	D	2.1648
18	L	D	2.1212
19	L	D	1.7843
20	R	D	0.9721
21	Y	D	-0.2930
22	Y	D	0.0000
23	Y	D	0.0000
24	D	D	0.0000
25	R	D	-1.0652
26	Y	D	0.2591
27	T	D	-0.6993
28	Q	D	-1.3845
29	S	D	-1.3366
30	C	D	0.0000
31	R	D	-2.3637
32	Q	D	-1.3180
33	F	D	0.0000
34	L	D	1.8175
35	Y	D	0.0000
36	G	D	0.0000
37	G	D	-0.0704
38	C	D	-1.1196
39	E	D	-1.9502
40	G	D	-1.1777
41	N	D	-0.6611
42	A	D	-0.3809
43	N	D	0.0000
44	N	D	0.4163
45	F	D	0.4964
46	Y	D	1.3418
47	T	D	-0.0093
48	W	D	-1.0262
49	E	D	-2.1818
50	A	D	-1.1746
51	C	D	0.0000
52	D	D	-2.5447
53	D	D	-2.6171
54	A	D	-1.2948
55	C	D	0.0000
56	W	D	-0.7431
57	R	D	-1.9158
58	I	D	-1.5041
59	E	D	-2.3310