Project name: query_structure

Chain sequence(s)	A: VSDVPRDLEVVAATPTSLLISWDRAYGYPSRYYRITYGETGGNSPVQEFTVPGSKSTATISGLKPGVDYTITVYAVRDEETGEFHWPPISINYRT
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.                                          (00:00:46)

• Minimal score value: -4.028
• Maximal score value: 1.6389
• Average score: -0.7798
• Total score value: -74.0764

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	1.6389
2	S	A	0.2741
3	D	A	-0.3963
4	V	A	-0.6131
5	P	A	0.0000
6	R	A	-2.4410
7	D	A	-3.0107
8	L	A	0.0000
9	E	A	-1.9541
10	V	A	0.0754
11	V	A	1.5266
12	A	A	0.8897
13	A	A	0.3068
14	T	A	-0.5266
15	P	A	-1.1276
16	T	A	-0.9998
17	S	A	-0.5325
18	L	A	0.0000
19	L	A	0.7460
20	I	A	0.0000
21	S	A	-1.0273
22	W	A	0.0000
23	D	A	-2.4278
24	R	A	-2.0437
25	A	A	0.0000
26	Y	A	0.7471
27	G	A	0.4016
28	Y	A	0.7530
29	P	A	-0.2789
30	S	A	0.0000
31	R	A	-2.3600
32	Y	A	-1.3857
33	Y	A	0.0000
34	R	A	-0.5007
35	I	A	0.0000
36	T	A	-0.6018
37	Y	A	-0.3503
38	G	A	0.0000
39	E	A	-1.5326
40	T	A	-1.2239
41	G	A	-1.2192
42	G	A	-1.3334
43	N	A	-1.5180
44	S	A	-0.8494
45	P	A	-0.3710
46	V	A	0.3304
47	Q	A	-1.0877
48	E	A	-1.7451
49	F	A	-0.7229
50	T	A	-0.2811
51	V	A	0.0000
52	P	A	-1.1420
53	G	A	0.0000
54	S	A	-1.5498
55	K	A	-2.0033
56	S	A	-1.4447
57	T	A	-0.7424
58	A	A	0.0000
59	T	A	0.2926
60	I	A	0.0000
61	S	A	-0.6573
62	G	A	-1.0323
63	L	A	0.0000
64	K	A	-2.3792
65	P	A	-1.6776
66	G	A	-1.4578
67	V	A	-1.4544
68	D	A	-2.0950
69	Y	A	0.0000
70	T	A	-0.7481
71	I	A	0.0000
72	T	A	-0.1296
73	V	A	0.0000
74	Y	A	0.0005
75	A	A	0.0000
76	V	A	0.0000
77	R	A	-2.0478
78	D	A	-3.7330
79	E	A	-4.0280
80	E	A	-3.6734
81	T	A	-2.1472
82	G	A	-2.1226
83	E	A	-2.4502
84	F	A	0.1434
85	H	A	-0.3817
86	W	A	-0.0602
87	P	A	-0.0928
88	P	A	-0.1671
89	I	A	-0.0322
90	S	A	-0.4417
91	I	A	-0.6707
92	N	A	-1.7017
93	Y	A	-1.4286
94	R	A	-2.5287
95	T	A	-1.5192