Project name: query_structure

Chain sequence(s)	A: VSDVPRDLEVVAATPTSLLISWDANYYYSYGDVIYYRITYGETGGNSPVQEFTVPYYYSTATISGLKPGVDYTITVYAYDEYYTYGWSSPISINYRT
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                                          (00:00:46)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:47)

• Minimal score value: -3.5126
• Maximal score value: 2.5945
• Average score: -0.1784
• Total score value: -17.3059

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	1.6125
2	S	A	0.0087
3	D	A	-0.4836
4	V	A	-0.9672
5	P	A	0.0000
6	R	A	-3.5126
7	D	A	-3.4510
8	L	A	0.0000
9	E	A	-2.1273
10	V	A	0.0808
11	V	A	1.5331
12	A	A	0.8918
13	A	A	0.2902
14	T	A	-0.3503
15	P	A	-1.1359
16	T	A	-0.9994
17	S	A	-0.5353
18	L	A	0.0000
19	L	A	0.7344
20	I	A	0.0000
21	S	A	-0.7159
22	W	A	0.0000
23	D	A	-2.3637
24	A	A	-0.2914
25	N	A	0.1917
26	Y	A	1.8276
27	Y	A	2.1619
28	Y	A	1.3968
29	S	A	1.0357
30	Y	A	1.3940
31	G	A	0.5188
32	D	A	0.5569
33	V	A	0.9388
34	I	A	0.9424
35	Y	A	1.1211
36	Y	A	0.0000
37	R	A	-0.2812
38	I	A	0.0000
39	T	A	-0.5284
40	Y	A	-0.2942
41	G	A	0.0000
42	E	A	-1.5947
43	T	A	-1.2780
44	G	A	-1.2468
45	G	A	-1.4063
46	N	A	-1.5405
47	S	A	-0.8477
48	P	A	-0.3270
49	V	A	0.4215
50	Q	A	-0.8763
51	E	A	-1.6246
52	F	A	-0.6461
53	T	A	0.0744
54	V	A	0.0000
55	P	A	1.3009
56	Y	A	2.2313
57	Y	A	2.5945
58	Y	A	2.0127
59	S	A	0.6935
60	T	A	0.4146
61	A	A	0.0000
62	T	A	0.2891
63	I	A	0.0000
64	S	A	-0.6573
65	G	A	-1.0301
66	L	A	0.0000
67	K	A	-2.3852
68	P	A	-1.6729
69	G	A	-1.4623
70	V	A	-1.4404
71	D	A	-2.1364
72	Y	A	0.0000
73	T	A	-0.8095
74	I	A	0.0000
75	T	A	-0.1758
76	V	A	0.0000
77	Y	A	0.2529
78	A	A	0.0000
79	Y	A	0.5164
80	D	A	0.1930
81	E	A	-0.6817
82	Y	A	1.1638
83	Y	A	1.5228
84	T	A	0.9411
85	Y	A	1.4645
86	G	A	0.5360
87	W	A	0.3949
88	S	A	0.2035
89	S	A	-0.2685
90	P	A	-0.2955
91	I	A	-0.4190
92	S	A	-0.7646
93	I	A	-0.7506
94	N	A	-1.7637
95	Y	A	-1.5202
96	R	A	-2.5702
97	T	A	-1.5352