Project name: query_structure

Chain sequence(s)	A: VSSVPTKLEVVAATPTSLLISWDAPAVTVVLYHITYGETGGNSPVQFFTVPGSKSTATISGLSPGVDYTITVYATYRLWGSWQYYYSSPISINYRT
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                                          (00:00:35)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:35)

• Minimal score value: -2.6338
• Maximal score value: 2.1617
• Average score: -0.1279
• Total score value: -12.2754

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	1.7416
2	S	A	0.7599
3	S	A	0.7161
4	V	A	0.4197
5	P	A	0.0000
6	T	A	-1.5953
7	K	A	-2.6338
8	L	A	0.0000
9	E	A	-1.9260
10	V	A	0.0849
11	V	A	1.5212
12	A	A	0.8802
13	A	A	0.2924
14	T	A	-0.1997
15	P	A	-0.8002
16	T	A	-0.5313
17	S	A	-0.3237
18	L	A	0.0000
19	L	A	0.7151
20	I	A	0.0000
21	S	A	-0.9660
22	W	A	0.0000
23	D	A	-2.6153
24	A	A	-1.2686
25	P	A	-0.0457
26	A	A	0.3265
27	V	A	0.0000
28	T	A	0.1096
29	V	A	0.4940
30	V	A	0.7805
31	L	A	0.6256
32	Y	A	0.0000
33	H	A	0.6852
34	I	A	0.0000
35	T	A	1.0528
36	Y	A	0.0000
37	G	A	0.0000
38	E	A	-1.2441
39	T	A	-1.1648
40	G	A	-1.2036
41	G	A	-1.3153
42	N	A	-1.5269
43	S	A	-0.8431
44	P	A	0.1227
45	V	A	1.3651
46	Q	A	1.0049
47	F	A	2.1617
48	F	A	1.2264
49	T	A	0.6646
50	V	A	0.0000
51	P	A	-0.4544
52	G	A	-0.3128
53	S	A	-0.9247
54	K	A	-2.0091
55	S	A	-1.3827
56	T	A	-0.7713
57	A	A	0.0000
58	T	A	0.2267
59	I	A	0.0000
60	S	A	-0.4786
61	G	A	-0.6883
62	L	A	0.0000
63	S	A	-0.8135
64	P	A	-0.9693
65	G	A	-1.0358
66	V	A	-0.8402
67	D	A	-1.7134
68	Y	A	0.0000
69	T	A	-0.6897
70	I	A	0.0000
71	T	A	0.3076
72	V	A	0.0000
73	Y	A	0.5065
74	A	A	0.0000
75	T	A	0.0000
76	Y	A	0.8177
77	R	A	-0.0213
78	L	A	0.5924
79	W	A	0.9198
80	G	A	0.1765
81	S	A	0.5225
82	W	A	1.0290
83	Q	A	0.4329
84	Y	A	1.5128
85	Y	A	1.4215
86	Y	A	1.7039
87	S	A	0.0000
88	S	A	0.2543
89	P	A	0.1454
90	I	A	0.1269
91	S	A	-0.3506
92	I	A	-0.5252
93	N	A	-1.7039
94	Y	A	-1.4030
95	R	A	-2.2743
96	T	A	-1.1570