Project name: query_structure

Chain sequence(s)	A: VSDVPRDLEVVAATPTSLLISWDAPMALTAYYRITYGETGGNSPVQEFTVPGSKSTATISGLKPGVDYTITVYAYQRALPSKPISINYRT
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                                          (00:00:45)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:45)

• Minimal score value: -3.508
• Maximal score value: 1.7601
• Average score: -0.5649
• Total score value: -50.8425

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	1.7601
2	S	A	0.2211
3	D	A	-0.3813
4	V	A	-1.1047
5	P	A	0.0000
6	R	A	-3.4088
7	D	A	-3.5080
8	L	A	0.0000
9	E	A	-2.1856
10	V	A	0.0741
11	V	A	1.5208
12	A	A	0.8754
13	A	A	0.2873
14	T	A	-0.5464
15	P	A	-1.1455
16	T	A	-1.0149
17	S	A	-0.5538
18	L	A	0.0000
19	L	A	0.6998
20	I	A	0.0000
21	S	A	-1.1742
22	W	A	0.0000
23	D	A	-3.2320
24	A	A	-1.3905
25	P	A	0.0427
26	M	A	1.3556
27	A	A	1.3051
28	L	A	1.4239
29	T	A	0.5120
30	A	A	0.2344
31	Y	A	0.0206
32	Y	A	0.0000
33	R	A	-0.4259
34	I	A	0.0000
35	T	A	0.0000
36	Y	A	-0.1739
37	G	A	0.0000
38	E	A	-1.6100
39	T	A	-1.3517
40	G	A	-1.2864
41	G	A	-1.3962
42	N	A	-1.5247
43	S	A	-0.8078
44	P	A	-0.2348
45	V	A	0.5939
46	Q	A	-0.5455
47	E	A	-1.1319
48	F	A	-0.4038
49	T	A	-0.1247
50	V	A	0.0000
51	P	A	-0.6529
52	G	A	-0.3292
53	S	A	-0.8481
54	K	A	-2.0361
55	S	A	-1.4092
56	T	A	-0.7893
57	A	A	0.0000
58	T	A	0.2243
59	I	A	0.0000
60	S	A	-0.6671
61	G	A	-1.0342
62	L	A	0.0000
63	K	A	-2.4172
64	P	A	-1.7121
65	G	A	-1.5241
66	V	A	-1.6035
67	D	A	-2.4418
68	Y	A	0.0000
69	T	A	-0.8181
70	I	A	0.0000
71	T	A	-0.1038
72	V	A	0.0000
73	Y	A	-0.2424
74	A	A	0.0000
75	Y	A	0.0614
76	Q	A	-0.0512
77	R	A	-1.1482
78	A	A	-0.0802
79	L	A	0.7747
80	P	A	-0.1057
81	S	A	0.0000
82	K	A	-1.5816
83	P	A	-0.9988
84	I	A	-0.5886
85	S	A	-0.4901
86	I	A	-0.7176
87	N	A	-1.8039
88	Y	A	-1.5699
89	R	A	-2.6784
90	T	A	-1.7234