Project name: query_structure

Chain sequence(s)	D: DLIFCRKQAGVAIGRLCEKCDGKCVICDSYVRPCTLVRICDECNYGSYQGRCVICGGPGVSDAYYCKECTIQEKDRDGCPKIVNLGSSK
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                                          (00:01:22)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:22)

• Minimal score value: -4.1363
• Maximal score value: 2.2528
• Average score: -0.7255
• Total score value: -64.5692

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
7	D	D	-0.7741
8	L	D	1.2296
9	I	D	2.2528
10	F	D	1.1654
11	C	D	-0.2322
12	R	D	-1.3674
13	K	D	-2.4572
14	Q	D	-2.8842
15	A	D	-2.0069
16	G	D	-0.6543
17	V	D	1.1875
18	A	D	-0.0182
19	I	D	0.0508
20	G	D	0.0000
21	R	D	-0.9984
22	L	D	0.0000
23	C	D	0.0000
24	E	D	-2.4984
25	K	D	-2.6234
26	C	D	-1.6713
27	D	D	-1.9378
28	G	D	-1.6128
29	K	D	-1.0197
30	C	D	0.0000
31	V	D	0.0000
32	I	D	-0.0041
33	C	D	-0.3916
34	D	D	-1.2592
35	S	D	-0.7301
36	Y	D	0.2133
37	V	D	-0.6205
38	R	D	-1.9454
39	P	D	-0.9570
40	C	D	-0.4878
41	T	D	-0.0782
42	L	D	0.4709
43	V	D	0.0000
44	R	D	-1.1957
45	I	D	0.0000
46	C	D	0.0000
47	D	D	-2.6339
48	E	D	-2.6315
49	C	D	0.0000
50	N	D	-1.0855
51	Y	D	-0.2518
52	G	D	-0.3448
53	S	D	-0.1759
54	Y	D	-0.0851
55	Q	D	-1.3120
56	G	D	-0.8312
57	R	D	-0.8818
58	C	D	0.0000
59	V	D	0.0000
60	I	D	0.3125
61	C	D	0.5154
62	G	D	0.0636
63	G	D	-0.5095
64	P	D	-0.7517
65	G	D	-0.8470
66	V	D	0.3450
67	S	D	-0.3856
68	D	D	-0.7789
69	A	D	0.0000
70	Y	D	-0.1054
71	Y	D	0.0000
72	C	D	0.0000
73	K	D	-1.8858
74	E	D	-1.9528
75	C	D	0.0000
76	T	D	-1.3799
77	I	D	-0.0400
78	Q	D	-2.1119
79	E	D	-3.4678
80	K	D	-3.2137
81	D	D	-2.8434
82	R	D	-4.1363
83	D	D	-3.7739
84	G	D	-2.6731
85	C	D	0.0000
86	P	D	0.0000
87	K	D	0.1666
88	I	D	1.5626
89	V	D	1.1909
90	N	D	0.0009
91	L	D	0.8913
92	G	D	-0.6074
93	S	D	-0.9761
94	S	D	-1.1532
95	K	D	-1.9355