Project name: query_structure

Chain sequence(s)	A: ARPKDRPSYCNLPADSGSGTKPEQRIYYNSAKKQCVTFTYNGKGGNGNNFSRTNDCRQTCQYPVG
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                                          (00:00:53)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:53)

• Minimal score value: -3.9338
• Maximal score value: 1.4664
• Average score: -1.3803
• Total score value: -89.7219

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	A	A	-0.9103
2	R	A	-2.3131
3	P	A	-2.5987
4	K	A	-3.6943
5	D	A	-3.4743
6	R	A	-3.1291
7	P	A	-1.6870
8	S	A	-0.7460
9	Y	A	0.5692
10	C	A	0.0000
11	N	A	-0.9072
12	L	A	0.0104
13	P	A	-0.5903
14	A	A	-0.7530
15	D	A	-1.7947
16	S	A	-1.8556
17	G	A	-2.0179
18	S	A	-1.3900
19	G	A	-1.6699
20	T	A	-1.7066
21	K	A	-2.5802
22	P	A	-2.1025
23	E	A	-2.0515
24	Q	A	-1.9230
25	R	A	-1.2866
26	I	A	-0.6344
27	Y	A	-0.2105
28	Y	A	0.0000
29	N	A	0.0000
30	S	A	-1.1382
31	A	A	-1.3076
32	K	A	-1.8891
33	K	A	-1.2431
34	Q	A	-0.7343
35	C	A	-0.2918
36	V	A	0.1865
37	T	A	-0.1694
38	F	A	0.0000
39	T	A	-1.1517
40	Y	A	-1.7568
41	N	A	-2.1767
42	G	A	-2.3056
43	K	A	-2.8464
44	G	A	-2.0744
45	G	A	-1.8246
46	N	A	-1.7256
47	G	A	-1.3548
48	N	A	0.0000
49	N	A	-0.9196
50	F	A	-1.3911
51	S	A	-1.8201
52	R	A	-3.3371
53	T	A	-2.6827
54	N	A	-3.7485
55	D	A	-3.9338
56	C	A	0.0000
57	R	A	-3.5829
58	Q	A	-3.3644
59	T	A	-2.0150
60	C	A	0.0000
61	Q	A	-1.0166
62	Y	A	0.7376
63	P	A	0.5757
64	V	A	1.4664
65	G	A	0.5609