Project name: query_structure

Chain sequence(s)	A: VSSVPTKLEVVAATPTSLLISWDAPAVTVDYYYITYGETGGNSPVQEFTVPGSKSTATISGLKPGVDYTITVYAWYEKDQYWWEYSPISINYRT
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:02)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:34)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:36)

• Minimal score value: -3.3374
• Maximal score value: 1.8455
• Average score: -0.5563
• Total score value: -52.2882

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	1.8455
2	S	A	0.8321
3	S	A	0.5776
4	V	A	0.2379
5	P	A	0.0000
6	T	A	-1.6429
7	K	A	-2.6198
8	L	A	0.0000
9	E	A	-1.9182
10	V	A	0.1009
11	V	A	1.5431
12	A	A	0.8983
13	A	A	0.3170
14	T	A	-0.3408
15	P	A	-1.0904
16	T	A	-0.9846
17	S	A	-0.5350
18	L	A	0.0000
19	L	A	0.7515
20	I	A	0.0000
21	S	A	-0.9688
22	W	A	0.0000
23	D	A	-2.6153
24	A	A	-1.1924
25	P	A	0.1188
26	A	A	0.6110
27	V	A	0.9458
28	T	A	-0.1600
29	V	A	-0.4568
30	D	A	-1.2365
31	Y	A	-0.0035
32	Y	A	0.0000
33	Y	A	0.6532
34	I	A	0.0000
35	T	A	-0.4182
36	Y	A	-0.4148
37	G	A	0.0000
38	E	A	-1.6708
39	T	A	-1.3388
40	G	A	-1.2779
41	G	A	-1.4690
42	N	A	-1.5603
43	S	A	-0.9225
44	P	A	-0.4136
45	V	A	0.2600
46	Q	A	-1.1955
47	E	A	-1.6169
48	F	A	-0.4779
49	T	A	0.2591
50	V	A	0.0000
51	P	A	-0.5902
52	G	A	-0.6915
53	S	A	-1.1636
54	K	A	-2.0698
55	S	A	-1.3620
56	T	A	-0.7636
57	A	A	0.0000
58	T	A	0.2390
59	I	A	0.0000
60	S	A	-0.6615
61	G	A	-1.0292
62	L	A	0.0000
63	K	A	-2.3616
64	P	A	-1.6152
65	G	A	-1.3720
66	V	A	-1.4552
67	D	A	-2.2821
68	Y	A	0.0000
69	T	A	-0.8406
70	I	A	0.0000
71	T	A	-0.1946
72	V	A	0.0000
73	Y	A	0.7964
74	A	A	0.0000
75	W	A	0.2377
76	Y	A	-1.2109
77	E	A	-2.9416
78	K	A	-3.3374
79	D	A	-2.8922
80	Q	A	-1.7168
81	Y	A	0.3384
82	W	A	1.2389
83	W	A	1.2962
84	E	A	0.0177
85	Y	A	0.9023
86	S	A	0.2094
87	P	A	0.2475
88	I	A	0.2032
89	S	A	-0.5363
90	I	A	-0.7448
91	N	A	-1.8007
92	Y	A	-1.5625
93	R	A	-2.5912
94	T	A	-1.6384