Project name: query_structure

Chain sequence(s)	A: VSDVPRDLEVVAATPTSLLISWDAPTFRTYYYRITYGETGGNSPVQEFTVPGSKSTATISGLKPGVDYTITVYAVTWQLMPSKPISINYRT
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                                          (00:00:47)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:48)

• Minimal score value: -3.3412
• Maximal score value: 1.9099
• Average score: -0.6252
• Total score value: -56.8956

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	1.7330
2	S	A	0.1935
3	D	A	-0.8433
4	V	A	-1.0724
5	P	A	0.0000
6	R	A	-3.1258
7	D	A	-3.3412
8	L	A	0.0000
9	E	A	-2.0980
10	V	A	0.1113
11	V	A	1.5499
12	A	A	0.9035
13	A	A	0.3187
14	T	A	-0.3390
15	P	A	-1.1166
16	T	A	-0.9981
17	S	A	-0.5275
18	L	A	0.0000
19	L	A	0.7600
20	I	A	0.0000
21	S	A	-1.1344
22	W	A	0.0000
23	D	A	-3.2188
24	A	A	-1.8844
25	P	A	-0.7525
26	T	A	-0.0537
27	F	A	0.4418
28	R	A	-0.9279
29	T	A	0.0774
30	Y	A	1.4539
31	Y	A	0.4559
32	Y	A	0.0000
33	R	A	-0.4685
34	I	A	0.0000
35	T	A	-0.5938
36	Y	A	-0.3911
37	G	A	-0.8830
38	E	A	-1.9383
39	T	A	-1.6159
40	G	A	-1.4041
41	G	A	-1.5752
42	N	A	-1.5848
43	S	A	-0.9659
44	P	A	-0.4209
45	V	A	0.2845
46	Q	A	-1.1058
47	E	A	-1.7549
48	F	A	-0.7022
49	T	A	-0.3098
50	V	A	0.0000
51	P	A	-0.4842
52	G	A	-0.5093
53	S	A	-1.1056
54	K	A	-2.0896
55	S	A	-1.4456
56	T	A	-0.7760
57	A	A	0.0000
58	T	A	0.2414
59	I	A	0.0000
60	S	A	-0.6606
61	G	A	-1.0301
62	L	A	0.0000
63	K	A	-2.5016
64	P	A	-1.7958
65	G	A	-1.6747
66	V	A	-1.8919
67	D	A	-3.0715
68	Y	A	0.0000
69	T	A	-1.0189
70	I	A	0.0000
71	T	A	-0.3414
72	V	A	0.0000
73	Y	A	-0.3310
74	A	A	0.0000
75	V	A	0.0000
76	T	A	0.9893
77	W	A	1.1947
78	Q	A	0.4427
79	L	A	1.9099
80	M	A	1.3190
81	P	A	0.1208
82	S	A	0.0000
83	K	A	-1.7104
84	P	A	-1.0206
85	I	A	-0.6120
86	S	A	-0.8413
87	I	A	-0.7415
88	N	A	-1.9663
89	Y	A	-1.8043
90	R	A	-2.9637
91	T	A	-1.8611