Project name: query_structure

Chain sequence(s)	A: VSDVPRDLEVVAATPTSLLISWDAPAVTVRYYRITYGETGGNSPVQEFTVPGSKSTATISGLKPGVDYTITVYAVTGGGWLWCVTSKPISINYRT
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                                          (00:00:37)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:37)

• Minimal score value: -3.5879
• Maximal score value: 2.7442
• Average score: -0.5369
• Total score value: -51.0008

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	1.6989
2	S	A	0.1845
3	D	A	-0.2640
4	V	A	-1.1027
5	P	A	0.0000
6	R	A	-3.5789
7	D	A	-3.5879
8	L	A	-2.2440
9	E	A	-2.1216
10	V	A	0.1004
11	V	A	1.5321
12	A	A	0.8715
13	A	A	0.2844
14	T	A	-0.5511
15	P	A	-1.1630
16	T	A	-1.0101
17	S	A	-0.5557
18	L	A	0.0000
19	L	A	0.6964
20	I	A	0.0000
21	S	A	-1.1499
22	W	A	0.0000
23	D	A	-3.4274
24	A	A	-1.7665
25	P	A	-0.6094
26	A	A	0.1089
27	V	A	0.3008
28	T	A	-0.3883
29	V	A	-0.6974
30	R	A	-1.4758
31	Y	A	-0.9672
32	Y	A	0.0000
33	R	A	-0.9107
34	I	A	0.0000
35	T	A	0.0000
36	Y	A	-0.2638
37	G	A	0.0000
38	E	A	-1.4204
39	T	A	-1.1765
40	G	A	-1.2062
41	G	A	-1.3175
42	N	A	-1.5163
43	S	A	-0.8121
44	P	A	-0.2827
45	V	A	0.5035
46	Q	A	-0.7395
47	E	A	-1.6809
48	F	A	-0.7882
49	T	A	-0.4265
50	V	A	0.0000
51	P	A	-1.1810
52	G	A	-1.3574
53	S	A	-1.3626
54	K	A	-2.0306
55	S	A	-1.3834
56	T	A	-0.7744
57	A	A	0.0000
58	T	A	0.2196
59	I	A	0.0000
60	S	A	-0.6690
61	G	A	-1.0375
62	L	A	0.0000
63	K	A	-2.3440
64	P	A	-1.6426
65	G	A	-1.4014
66	V	A	-1.3491
67	D	A	-1.9601
68	Y	A	0.0000
69	T	A	-0.6634
70	I	A	0.0000
71	T	A	-0.3887
72	V	A	0.0000
73	Y	A	-0.4004
74	A	A	0.0000
75	V	A	0.0000
76	T	A	0.0000
77	G	A	0.4560
78	G	A	0.9330
79	G	A	0.9145
80	W	A	1.9822
81	L	A	2.7442
82	W	A	2.6175
83	C	A	1.8384
84	V	A	1.2578
85	T	A	0.2882
86	S	A	0.0000
87	K	A	-1.5925
88	P	A	-1.0625
89	I	A	-0.6704
90	S	A	-0.5066
91	I	A	-0.5090
92	N	A	-1.6866
93	Y	A	-1.4070
94	R	A	-2.4685
95	T	A	-1.4827