Project name: query_structure

Chain sequence(s)	A: VSSVPTKLEVVAATPTSLLISWDAPAVTVDHYVITYGETGAYWSYQEFTVPGSKSTATISGLSPGVDYTITVYAYWEHMYHYSPISINYRT
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                                          (00:00:33)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:33)

• Minimal score value: -2.5555
• Maximal score value: 1.8406
• Average score: -0.3581
• Total score value: -32.5878

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	1.8406
2	S	A	0.8890
3	S	A	0.8036
4	V	A	0.5613
5	P	A	0.0000
6	T	A	-1.5414
7	K	A	-2.5555
8	L	A	0.0000
9	E	A	-1.8968
10	V	A	0.1096
11	V	A	1.5470
12	A	A	0.9028
13	A	A	0.3245
14	T	A	-0.1940
15	P	A	-0.7998
16	T	A	-0.5267
17	S	A	-0.3065
18	L	A	0.0000
19	L	A	0.7606
20	I	A	0.0000
21	S	A	-0.9161
22	W	A	0.0000
23	D	A	-2.4518
24	A	A	-1.1140
25	P	A	0.1468
26	A	A	0.5739
27	V	A	0.7397
28	T	A	-0.4336
29	V	A	-0.9933
30	D	A	-2.1359
31	H	A	-1.5031
32	Y	A	0.0000
33	V	A	0.0688
34	I	A	0.0000
35	T	A	-0.7719
36	Y	A	0.0000
37	G	A	0.0000
38	E	A	-0.9452
39	T	A	-0.9456
40	G	A	-0.2882
41	A	A	0.5223
42	Y	A	1.7297
43	W	A	1.6455
44	S	A	0.4138
45	Y	A	0.0650
46	Q	A	-1.3748
47	E	A	-1.8567
48	F	A	-0.5465
49	T	A	-0.1735
50	V	A	0.0000
51	P	A	-1.2469
52	G	A	-1.4675
53	S	A	-1.4220
54	K	A	-1.9703
55	S	A	-1.3643
56	T	A	-0.7038
57	A	A	0.0000
58	T	A	0.2414
59	I	A	0.0000
60	S	A	-0.4711
61	G	A	-0.6807
62	L	A	0.0000
63	S	A	-0.8487
64	P	A	-1.0060
65	G	A	-1.1293
66	V	A	-1.0197
67	D	A	-1.9603
68	Y	A	0.0000
69	T	A	-0.9566
70	I	A	0.0000
71	T	A	-0.1871
72	V	A	0.0000
73	Y	A	0.7057
74	A	A	0.0000
75	Y	A	0.0015
76	W	A	-0.7559
77	E	A	-2.1126
78	H	A	-1.0607
79	M	A	0.7397
80	Y	A	1.3643
81	H	A	0.5874
82	Y	A	1.4925
83	S	A	0.7569
84	P	A	0.4530
85	I	A	0.2949
86	S	A	-0.5134
87	I	A	-0.7257
88	N	A	-1.7944
89	Y	A	-1.5519
90	R	A	-2.4256
91	T	A	-1.2242