Project name: query_structure

Chain sequence(s)	A: PDRPKFCYLPDDPGVCKAHIPRFYYNPASNKCKEFIYGGCGGNANNFETRAECRHTCVASRKGGPRRP
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                                          (00:00:41)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:41)

• Minimal score value: -3.8374
• Maximal score value: 1.361
• Average score: -1.3167
• Total score value: -89.5357

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	P	A	-1.8386
2	D	A	-2.8321
3	R	A	-2.3587
4	P	A	-1.4349
5	K	A	-1.6227
6	F	A	-0.0364
7	C	A	0.0000
8	Y	A	0.2232
9	L	A	-0.0221
10	P	A	-0.6646
11	D	A	-2.0870
12	D	A	-1.4666
13	P	A	-0.6541
14	G	A	0.0952
15	V	A	1.3610
16	C	A	0.1974
17	K	A	-1.2566
18	A	A	-0.6113
19	H	A	-0.6812
20	I	A	0.2811
21	P	A	-0.6744
22	R	A	-1.8159
23	F	A	0.0000
24	Y	A	0.0000
25	Y	A	0.0000
26	N	A	-1.3874
27	P	A	-1.0475
28	A	A	-0.5585
29	S	A	-1.1560
30	N	A	-2.1482
31	K	A	-2.7360
32	C	A	-2.7904
33	K	A	-2.7577
34	E	A	-3.0038
35	F	A	0.0000
36	I	A	0.1038
37	Y	A	-0.1601
38	G	A	-0.1448
39	G	A	-0.1649
40	C	A	0.5733
41	G	A	0.0139
42	G	A	-0.9836
43	N	A	-0.9224
44	A	A	-0.3703
45	N	A	0.0000
46	N	A	-1.6697
47	F	A	-1.9626
48	E	A	-2.7653
49	T	A	-2.8916
50	R	A	-3.8374
51	A	A	-2.3013
52	E	A	-2.7242
53	C	A	0.0000
54	R	A	-3.2938
55	H	A	-2.4470
56	T	A	-1.4878
57	C	A	0.0000
58	V	A	-1.7774
59	A	A	-1.7342
60	S	A	-1.8865
61	R	A	-2.9999
62	K	A	-3.0018
63	G	A	-2.5059
64	G	A	-2.5325
65	P	A	-2.2775
66	R	A	-3.1125
67	R	A	-3.1201
68	P	A	-1.6668