Project name: query_structure

Chain sequence(s)	A: VSDVPRDLEVVAATPTSLLISWDAGGDYVGYYVRYYRITYGETGGNSPVQEFTVPGSKSTATISGLKPGVDYTITVYAVTTYNGPWIYGYEEIPISINYRT
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                                          (00:00:52)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:52)

• Minimal score value: -3.0122
• Maximal score value: 3.0353
• Average score: -0.4158
• Total score value: -41.998

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	1.6342
2	S	A	0.1970
3	D	A	-0.8770
4	V	A	-0.7820
5	P	A	0.0000
6	R	A	-2.4895
7	D	A	-3.0122
8	L	A	0.0000
9	E	A	-2.0199
10	V	A	0.1039
11	V	A	1.5479
12	A	A	0.9055
13	A	A	0.3260
14	T	A	-0.3387
15	P	A	-1.1169
16	T	A	-0.9962
17	S	A	-0.5247
18	L	A	0.0000
19	L	A	0.7666
20	I	A	0.0000
21	S	A	-1.0158
22	W	A	0.0000
23	D	A	-2.7705
24	A	A	-1.7471
25	G	A	-1.2884
26	G	A	-0.6726
27	D	A	-0.7422
28	Y	A	1.5086
29	V	A	1.8377
30	G	A	0.7779
31	Y	A	0.7338
32	Y	A	0.6668
33	V	A	-0.1144
34	R	A	-0.0672
35	Y	A	-0.0697
36	Y	A	0.0000
37	R	A	-0.7697
38	I	A	0.0000
39	T	A	0.0000
40	Y	A	-0.4572
41	G	A	-0.7675
42	E	A	-1.6556
43	T	A	-1.2817
44	G	A	-1.2557
45	G	A	-1.4490
46	N	A	-1.5734
47	S	A	-0.9382
48	P	A	-0.4330
49	V	A	0.2406
50	Q	A	-1.2243
51	E	A	-1.8297
52	F	A	-0.7120
53	T	A	-0.1745
54	V	A	-0.3148
55	P	A	-0.6652
56	G	A	-0.5819
57	S	A	-0.9469
58	K	A	-1.7824
59	S	A	-1.2498
60	T	A	-0.6709
61	A	A	0.0000
62	T	A	0.2618
63	I	A	0.0000
64	S	A	-0.6627
65	G	A	-1.0324
66	L	A	0.0000
67	K	A	-2.3735
68	P	A	-1.6634
69	G	A	-1.4477
70	V	A	-1.4224
71	D	A	-2.0783
72	Y	A	0.0000
73	T	A	-0.7918
74	I	A	0.0000
75	T	A	0.0000
76	V	A	0.0000
77	Y	A	-0.3469
78	A	A	0.0000
79	V	A	0.0000
80	T	A	0.0000
81	T	A	0.0000
82	Y	A	1.1721
83	N	A	0.2480
84	G	A	0.7658
85	P	A	0.7202
86	W	A	2.0918
87	I	A	3.0353
88	Y	A	2.3063
89	G	A	1.4428
90	Y	A	0.7009
91	E	A	-1.1623
92	E	A	-1.6801
93	I	A	-0.7626
94	P	A	-0.5770
95	I	A	-0.0522
96	S	A	-0.6382
97	I	A	-0.7344
98	N	A	-1.7219
99	Y	A	-1.4560
100	R	A	-2.5126
101	T	A	-1.4947