Project name: query_structure

Chain sequence(s)	A: VSSVPTKLEVVAATPTSLLISWDANGWNYVKYYRITYGETGGNSPVQEFTVPGSSSTATISGLKPGVDYTITVYAYEYYSESSSSPISINYRT
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                                          (00:00:37)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:38)

• Minimal score value: -2.7357
• Maximal score value: 1.7773
• Average score: -0.5211
• Total score value: -48.4661

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	V	A	1.7773
2	S	A	0.7625
3	S	A	0.0000
4	V	A	0.3071
5	P	A	0.0000
6	T	A	-1.7028
7	K	A	-2.6776
8	L	A	0.0000
9	E	A	-1.9369
10	V	A	0.0845
11	V	A	1.5279
12	A	A	0.8888
13	A	A	0.2961
14	T	A	-0.5283
15	P	A	-1.1208
16	T	A	-0.9931
17	S	A	-0.5281
18	L	A	0.0000
19	L	A	0.7404
20	I	A	0.0000
21	S	A	-0.7959
22	W	A	0.0000
23	D	A	-2.7357
24	A	A	-1.5185
25	N	A	-0.8745
26	G	A	-0.9375
27	W	A	0.0263
28	N	A	-1.0630
29	Y	A	0.0987
30	V	A	0.0000
31	K	A	-0.8500
32	Y	A	-0.3463
33	Y	A	0.0000
34	R	A	-0.5800
35	I	A	0.0000
36	T	A	-0.5930
37	Y	A	0.0000
38	G	A	0.0000
39	E	A	-1.5121
40	T	A	-1.2310
41	G	A	-1.2307
42	G	A	-1.3616
43	N	A	-1.5349
44	S	A	-0.8300
45	P	A	-0.3075
46	V	A	0.4499
47	Q	A	-0.8194
48	E	A	-1.6320
49	F	A	-0.6249
50	T	A	-0.1658
51	V	A	-0.0653
52	P	A	-0.4830
53	G	A	-0.6171
54	S	A	-0.6536
55	S	A	-0.3883
56	S	A	-0.6729
57	T	A	-0.2714
58	A	A	0.0000
59	T	A	0.3134
60	I	A	0.0000
61	S	A	-0.6570
62	G	A	-1.0281
63	L	A	0.0000
64	K	A	-2.3520
65	P	A	-1.6461
66	G	A	-1.4323
67	V	A	-1.4168
68	D	A	-2.0610
69	Y	A	0.0000
70	T	A	-0.7538
71	I	A	0.0000
72	T	A	-0.3625
73	V	A	0.0000
74	Y	A	0.0996
75	A	A	0.0000
76	Y	A	-0.2361
77	E	A	-0.0279
78	Y	A	0.9999
79	Y	A	1.2899
80	S	A	-0.2049
81	E	A	-1.4964
82	S	A	-0.8887
83	S	A	-0.5937
84	S	A	-0.2711
85	S	A	-0.0969
86	P	A	0.0042
87	I	A	0.1139
88	S	A	-0.5089
89	I	A	-0.7095
90	N	A	-1.7313
91	Y	A	-1.4537
92	R	A	-2.5092
93	T	A	-1.6251