Project name: query_structure

Chain sequence(s)	A: VSDVPRDLEVVAATPTSLLISWDSPRWWWVRYYRITYGETGGNSPVQEFTVPGSKSTATISGLKPGVDYTITVYAVTGMPGLKIPLKPISINYRT
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                                          (00:01:31)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:32)

• Minimal score value: -2.8458
• Maximal score value: 1.5552
• Average score: -0.5589
• Total score value: -53.0932

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	1.5552
2	S	A	-0.0056
3	D	A	-0.6005
4	V	A	-0.8581
5	P	A	0.0000
6	R	A	-2.2750
7	D	A	-2.8458
8	L	A	0.0000
9	E	A	-1.9446
10	V	A	0.0711
11	V	A	1.5177
12	A	A	0.8774
13	A	A	0.2926
14	T	A	-0.5370
15	P	A	-1.1361
16	T	A	-1.0063
17	S	A	-0.5428
18	L	A	0.0000
19	L	A	0.7168
20	I	A	0.0000
21	S	A	-0.8467
22	W	A	0.0000
23	D	A	-2.1435
24	S	A	-1.3213
25	P	A	0.0000
26	R	A	-1.3068
27	W	A	0.5350
28	W	A	1.1685
29	W	A	1.1373
30	V	A	-0.0237
31	R	A	-1.1446
32	Y	A	-0.7468
33	Y	A	0.0000
34	R	A	-0.8361
35	I	A	0.0000
36	T	A	-0.6023
37	Y	A	-0.3512
38	G	A	0.0000
39	E	A	-1.5478
40	T	A	-1.2216
41	G	A	-1.2216
42	G	A	-1.3380
43	N	A	-1.5205
44	S	A	-0.8648
45	P	A	-0.3667
46	V	A	0.3474
47	Q	A	-1.0618
48	E	A	-1.6508
49	F	A	-0.7858
50	T	A	-0.3663
51	V	A	0.0000
52	P	A	-1.1219
53	G	A	-0.9371
54	S	A	-1.1214
55	K	A	-1.7204
56	S	A	-1.0416
57	T	A	-0.5759
58	A	A	0.0000
59	T	A	0.2294
60	I	A	0.0000
61	S	A	-0.6626
62	G	A	-1.0344
63	L	A	0.0000
64	K	A	-2.3662
65	P	A	-1.6574
66	G	A	-1.4302
67	V	A	-1.4146
68	D	A	-2.0396
69	Y	A	0.0000
70	T	A	-0.7534
71	I	A	0.0000
72	T	A	-0.1412
73	V	A	0.0000
74	Y	A	0.0220
75	A	A	-0.1444
76	V	A	0.1109
77	T	A	0.5631
78	G	A	-0.1461
79	M	A	0.2606
80	P	A	-0.3460
81	G	A	-0.2954
82	L	A	0.4096
83	K	A	-0.5154
84	I	A	0.9158
85	P	A	0.0122
86	L	A	-0.2519
87	K	A	-1.3467
88	P	A	-0.8105
89	I	A	-0.4445
90	S	A	-0.6519
91	I	A	-0.7051
92	N	A	-1.6955
93	Y	A	-1.4347
94	R	A	-2.5036
95	T	A	-1.5057