Project name: query_structure

Chain sequence(s)	A: VSSVPTKLEVVAATPTSLLISWDAYVSYWKVRYYRITYGETGGNSPVQEFTVPSSSSTATISGLKPGVDYTITVYAKMYSYPYWYYSPISINYRT
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                                          (00:00:46)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:47)

• Minimal score value: -2.5554
• Maximal score value: 2.7356
• Average score: -0.2097
• Total score value: -19.9255

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	1.7042
2	S	A	0.7940
3	S	A	1.4341
4	V	A	0.9187
5	P	A	0.0000
6	T	A	-1.2262
7	K	A	-2.4697
8	L	A	0.0000
9	E	A	-1.8605
10	V	A	0.1042
11	V	A	1.5400
12	A	A	0.9011
13	A	A	0.2958
14	T	A	-0.3427
15	P	A	-1.1327
16	T	A	-1.0014
17	S	A	-0.5339
18	L	A	0.0000
19	L	A	0.7562
20	I	A	0.0000
21	S	A	-0.7008
22	W	A	0.0000
23	D	A	-1.5947
24	A	A	-0.0322
25	Y	A	1.4487
26	V	A	1.9821
27	S	A	1.6533
28	Y	A	1.5952
29	W	A	0.9321
30	K	A	-1.1378
31	V	A	0.0000
32	R	A	-2.1600
33	Y	A	-1.0173
34	Y	A	0.0000
35	R	A	-0.6605
36	I	A	0.0000
37	T	A	-0.6721
38	Y	A	-0.4267
39	G	A	0.0000
40	E	A	-1.6490
41	T	A	-1.2839
42	G	A	-1.2581
43	G	A	-1.4299
44	N	A	-1.5628
45	S	A	-0.9359
46	P	A	-0.4342
47	V	A	0.2425
48	Q	A	-1.2168
49	E	A	-1.8128
50	F	A	-0.7042
51	T	A	-0.2800
52	V	A	-0.1883
53	P	A	-0.6472
54	S	A	-0.8706
55	S	A	-0.3413
56	S	A	-0.3496
57	S	A	-0.4419
58	T	A	-0.1914
59	A	A	0.0000
60	T	A	0.2582
61	I	A	0.0000
62	S	A	-0.6600
63	G	A	-1.0349
64	L	A	0.0000
65	K	A	-2.3798
66	P	A	-1.6694
67	G	A	-1.4601
68	V	A	-1.4326
69	D	A	-2.1092
70	Y	A	0.0000
71	T	A	-0.7998
72	I	A	0.0000
73	T	A	-0.1855
74	V	A	0.0000
75	Y	A	0.5487
76	A	A	0.0000
77	K	A	0.1186
78	M	A	0.0000
79	Y	A	1.2578
80	S	A	0.0000
81	Y	A	2.1294
82	P	A	1.5226
83	Y	A	2.5871
84	W	A	2.5981
85	Y	A	2.7356
86	Y	A	2.2099
87	S	A	0.0000
88	P	A	0.4818
89	I	A	0.2163
90	S	A	-0.5443
91	I	A	-0.7148
92	N	A	-1.7406
93	Y	A	-1.5131
94	R	A	-2.5554
95	T	A	-1.5252