Project name: query_structure

Chain sequence(s)	A: VSSVPTKLEVVAATPTSLLISWDALHYSGRGKVHYYRITYGETGGNSPVQEFTVPGSSSTATISGLSPGVDYTITVYAYYQSYGYWYYMSPISINYRT
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]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:59)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:01)

• Minimal score value: -2.5702
• Maximal score value: 2.0712
• Average score: -0.373
• Total score value: -36.5504

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	1.8289
2	S	A	0.9649
3	S	A	0.8906
4	V	A	1.4656
5	P	A	-0.1402
6	T	A	-1.2489
7	K	A	-2.2945
8	L	A	0.0000
9	E	A	-1.4765
10	V	A	0.3895
11	V	A	1.6750
12	A	A	0.9720
13	A	A	0.3360
14	T	A	-0.1994
15	P	A	-0.7888
16	T	A	-0.5242
17	S	A	-0.3070
18	L	A	0.0000
19	L	A	0.8445
20	I	A	0.0000
21	S	A	-0.6595
22	W	A	0.0000
23	D	A	-2.5664
24	A	A	-1.1889
25	L	A	-0.7543
26	H	A	-1.5056
27	Y	A	-0.8193
28	S	A	-1.1197
29	G	A	-1.6545
30	R	A	-2.5702
31	G	A	-2.2635
32	K	A	-2.4444
33	V	A	-0.9505
34	H	A	-0.8306
35	Y	A	-0.2766
36	Y	A	0.0000
37	R	A	-0.4694
38	I	A	0.0000
39	T	A	-0.6577
40	Y	A	-0.4477
41	G	A	0.0000
42	E	A	-1.5190
43	T	A	-1.3574
44	G	A	-1.2919
45	G	A	-1.4844
46	N	A	-1.5730
47	S	A	-0.9272
48	P	A	-0.4243
49	V	A	0.2518
50	Q	A	-1.2248
51	E	A	-1.8593
52	F	A	-0.7713
53	T	A	-0.2843
54	V	A	-0.0624
55	P	A	-0.3752
56	G	A	-0.6309
57	S	A	-0.5772
58	S	A	-0.4574
59	S	A	-0.5893
60	T	A	-0.2012
61	A	A	0.0000
62	T	A	0.3262
63	I	A	0.0000
64	S	A	-0.4721
65	G	A	-0.6798
66	L	A	0.0000
67	S	A	-0.8472
68	P	A	-0.9883
69	G	A	-1.0903
70	V	A	-1.0392
71	D	A	-2.0881
72	Y	A	0.0000
73	T	A	-0.8233
74	I	A	0.0000
75	T	A	-0.3376
76	V	A	0.0000
77	Y	A	0.5631
78	A	A	0.0000
79	Y	A	0.6388
80	Y	A	0.1374
81	Q	A	-0.0002
82	S	A	0.4221
83	Y	A	1.4950
84	G	A	0.8385
85	Y	A	1.7869
86	W	A	1.7592
87	Y	A	2.0712
88	Y	A	1.8268
89	M	A	1.1411
90	S	A	0.5073
91	P	A	0.1802
92	I	A	0.1285
93	S	A	-0.4897
94	I	A	-0.5550
95	N	A	-1.6834
96	Y	A	-1.4702
97	R	A	-2.4409
98	T	A	-1.2174