Project name: query_structure

Chain sequence(s)	A: DYKDDDDKLKPDFCFLEEDPGICRGYITRYFYNNQTKQCERFKYGGCLGNMNNFETLEECKNICEDGPNGF
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                                          (00:01:16)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:16)

• Minimal score value: -4.2956
• Maximal score value: 2.186
• Average score: -1.2178
• Total score value: -86.4614

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	D	A	-1.7832
2	Y	A	-0.8775
3	K	A	-3.1209
4	D	A	-4.2359
5	D	A	-4.2133
6	D	A	-4.2956
7	D	A	-4.2746
8	K	A	-3.4701
9	L	A	-2.2276
10	K	A	-2.1805
11	P	A	-0.8567
12	D	A	-0.6351
13	F	A	0.9078
14	C	A	0.0000
15	F	A	-0.4225
16	L	A	-0.1564
17	E	A	-2.0473
18	E	A	-2.2783
19	D	A	-1.3632
20	P	A	-0.5768
21	G	A	0.6682
22	I	A	1.9496
23	C	A	0.6757
24	R	A	-1.2380
25	G	A	-0.5610
26	Y	A	-0.1819
27	I	A	0.4209
28	T	A	-0.8163
29	R	A	-1.6095
30	Y	A	-2.1909
31	F	A	0.0000
32	Y	A	0.0000
33	N	A	-2.4178
34	N	A	-2.4100
35	Q	A	-2.4675
36	T	A	-2.1499
37	K	A	-2.9926
38	Q	A	-2.5103
39	C	A	0.0000
40	E	A	-2.5509
41	R	A	-2.8142
42	F	A	0.0000
43	K	A	-2.2060
44	Y	A	-0.8174
45	G	A	0.0000
46	G	A	0.6885
47	C	A	1.6011
48	L	A	2.1860
49	G	A	0.7430
50	N	A	0.0268
51	M	A	0.6808
52	N	A	0.0000
53	N	A	-1.2146
54	F	A	-1.3922
55	E	A	-2.2335
56	T	A	-2.1080
57	L	A	-2.1155
58	E	A	-2.9894
59	E	A	-2.6038
60	C	A	0.0000
61	K	A	-2.2855
62	N	A	-1.9409
63	I	A	-0.7791
64	C	A	0.0000
65	E	A	-2.4315
66	D	A	-1.9397
67	G	A	-1.6040
68	P	A	-1.0230
69	N	A	-1.6988
70	G	A	-0.4646
71	F	A	0.7640