Project name: query_structure

Chain sequence(s)	A: SNECIRKWLSCVDRKNDCCEGLECYKRRHSFEVCVPIPGFCLVKWKQCDGRERDCCAGLECWKRSGNKSSVCAPIT
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                                          (00:00:59)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:00)

• Minimal score value: -3.905
• Maximal score value: 1.4862
• Average score: -1.0909
• Total score value: -82.9075

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	S	A	-1.2313
2	N	A	-2.1125
3	E	A	-2.4926
4	C	A	-1.5408
5	I	A	-1.6362
6	R	A	-1.6754
7	K	A	-1.1366
8	W	A	0.6034
9	L	A	0.8809
10	S	A	0.0983
11	C	A	0.0000
12	V	A	0.4774
13	D	A	-2.4940
14	R	A	-3.8787
15	K	A	-3.7807
16	N	A	-3.8328
17	D	A	-3.9050
18	C	A	0.0000
19	C	A	-1.7758
20	E	A	-0.6013
21	G	A	-0.2210
22	L	A	-0.9278
23	E	A	-1.4160
24	C	A	-1.1463
25	Y	A	0.0524
26	K	A	-2.1258
27	R	A	-2.8292
28	R	A	-3.1836
29	H	A	-2.1659
30	S	A	-0.9858
31	F	A	1.0285
32	E	A	0.0778
33	V	A	0.0000
34	C	A	0.0000
35	V	A	0.0000
36	P	A	0.0096
37	I	A	0.4172
38	P	A	0.0020
39	G	A	-0.1928
40	F	A	0.3550
41	C	A	0.1619
42	L	A	0.0000
43	V	A	0.5767
44	K	A	0.1363
45	W	A	0.7842
46	K	A	-0.2581
47	Q	A	-1.2771
48	C	A	0.0000
49	D	A	-2.3672
50	G	A	-2.0079
51	R	A	-2.8316
52	E	A	-2.9964
53	R	A	-3.2436
54	D	A	-2.3086
55	C	A	-1.2116
56	C	A	0.0406
57	A	A	0.0518
58	G	A	0.2120
59	L	A	-0.4109
60	E	A	-1.9701
61	C	A	-2.3056
62	W	A	-1.1882
63	K	A	-2.6695
64	R	A	-2.9308
65	S	A	-2.3200
66	G	A	-1.9608
67	N	A	-2.6725
68	K	A	-3.0499
69	S	A	-2.2463
70	S	A	-2.0227
71	V	A	0.0000
72	C	A	0.0000
73	A	A	-0.1074
74	P	A	0.6238
75	I	A	1.4862
76	T	A	0.6612