Project name: query_structure

Chain sequence(s)	B: SPKKTHWTAEITPNLHGSEVVVAGWVAHLGDYGRVKIVKVSDREGGAAVPVYLERGKTPDHLFKVFAEELSREDVVVIKGIVEATTVTRWDTGVEIFPSEIWILNKA
Selected Chain(s)	B
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 B 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                                          (00:01:06)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:07)

• Minimal score value: -3.2162
• Maximal score value: 1.3293
• Average score: -0.8602
• Total score value: -91.1759

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
2	S	B	-0.4430
3	P	B	-1.2152
4	K	B	-2.2161
5	K	B	-1.6395
6	T	B	-1.3135
7	H	B	-0.8531
8	W	B	-0.7053
9	T	B	0.0000
10	A	B	-0.9553
11	E	B	-1.5094
12	I	B	0.0000
13	T	B	-1.1623
14	P	B	-1.2353
15	N	B	-1.8485
16	L	B	-1.5075
17	H	B	-1.9047
18	G	B	-1.4225
19	S	B	-1.3800
20	E	B	-1.9016
21	V	B	0.0000
22	V	B	0.0000
23	V	B	0.0000
24	A	B	-0.1056
25	G	B	-0.2810
26	W	B	-1.0208
27	V	B	0.0000
28	A	B	-1.4646
29	H	B	-1.7061
30	L	B	-0.9205
31	G	B	0.0000
32	D	B	-1.3709
33	Y	B	-0.1137
34	G	B	-1.3228
35	R	B	-2.4744
36	V	B	-1.1964
37	K	B	-0.8694
38	I	B	-0.1903
39	V	B	0.0000
40	K	B	-1.0510
41	V	B	0.0000
42	S	B	0.0000
43	D	B	-1.3876
44	R	B	-2.9890
45	E	B	-3.1178
46	G	B	-2.0572
47	G	B	-1.8199
48	A	B	-1.1375
49	A	B	-0.9019
50	V	B	0.0000
51	P	B	0.0000
52	V	B	0.0000
53	Y	B	-0.2035
54	L	B	0.0000
55	E	B	-2.1811
56	R	B	-3.1987
57	G	B	-2.4971
58	K	B	-2.5449
59	T	B	0.0000
60	P	B	-2.0876
61	D	B	-3.2162
62	H	B	-2.4299
63	L	B	0.0000
64	F	B	0.0000
65	K	B	-2.5819
66	V	B	-1.3341
67	F	B	0.0000
68	A	B	-1.5753
69	E	B	-2.1742
70	L	B	0.0000
71	S	B	-2.0601
72	R	B	-3.0397
73	E	B	-3.0003
74	D	B	0.0000
75	V	B	-0.0215
76	V	B	0.0000
77	V	B	0.0000
78	I	B	0.0000
79	K	B	-1.2428
80	G	B	0.0000
81	I	B	-0.4678
82	V	B	0.0000
83	E	B	-1.1973
84	A	B	-0.8011
85	T	B	-0.0413
86	T	B	0.5688
87	V	B	1.3293
88	T	B	0.1079
89	R	B	-1.0741
90	W	B	0.3299
91	D	B	0.0835
92	T	B	0.1618
93	G	B	0.0000
94	V	B	0.0000
95	E	B	-0.4792
96	I	B	0.0000
97	F	B	-0.3081
98	P	B	0.0000
99	S	B	-0.7060
100	E	B	-0.6378
101	I	B	0.0000
102	W	B	1.0791
103	I	B	0.8695
104	L	B	0.9219
105	N	B	-1.0253
106	K	B	-2.1868
107	A	B	-1.6027