Project name: query_structure

Chain sequence(s)	A: VSSVPTKLEVVAATPTSLLVSWDAPAVTVVFYDITYGETGGNSPVQEFTVPGSKSTATISGLKPGVDYTITVYAKYLFWSGYSSPISINYRTEIDK
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: -2.7111
• Maximal score value: 2.979
• Average score: -0.3993
• Total score value: -38.3344

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	1.7698
2	S	A	0.7816
3	S	A	0.6055
4	V	A	0.3118
5	P	A	0.0000
6	T	A	-1.5000
7	K	A	-2.4943
8	L	A	-1.6171
9	E	A	-1.8416
10	V	A	0.0855
11	V	A	1.5243
12	A	A	0.8674
13	A	A	-0.0689
14	T	A	-0.8263
15	P	A	-1.9592
16	T	A	-1.2577
17	S	A	-0.7038
18	L	A	0.0000
19	L	A	0.6934
20	V	A	0.0000
21	S	A	-0.8781
22	W	A	0.0000
23	D	A	-2.3882
24	A	A	-1.1313
25	P	A	0.0332
26	A	A	0.3947
27	V	A	0.6994
28	T	A	0.7282
29	V	A	0.7644
30	V	A	1.2418
31	F	A	0.7566
32	Y	A	0.0000
33	D	A	0.0000
34	I	A	0.0000
35	T	A	-0.4541
36	Y	A	-0.3184
37	G	A	0.0000
38	E	A	-1.4726
39	T	A	-1.2054
40	G	A	-1.2117
41	G	A	-1.3719
42	N	A	-1.5177
43	S	A	-0.8126
44	P	A	-0.3189
45	V	A	0.4219
46	Q	A	-0.8938
47	E	A	-1.5923
48	F	A	-0.6108
49	T	A	-0.0675
50	V	A	0.0000
51	P	A	-0.3676
52	G	A	-0.3397
53	S	A	-0.8606
54	K	A	-1.8986
55	S	A	-1.2498
56	T	A	-0.7282
57	A	A	0.0000
58	T	A	0.2202
59	I	A	0.0000
60	S	A	-0.6429
61	G	A	-0.9925
62	L	A	0.0000
63	K	A	-2.4569
64	P	A	-2.0968
65	G	A	-1.6287
66	V	A	-1.2294
67	D	A	-2.1391
68	Y	A	0.0000
69	T	A	-0.7672
70	I	A	0.0000
71	T	A	-0.0981
72	V	A	0.0000
73	Y	A	0.5631
74	A	A	0.0000
75	K	A	0.6510
76	Y	A	0.0000
77	L	A	2.7396
78	F	A	2.9790
79	W	A	2.1471
80	S	A	0.9658
81	G	A	0.8109
82	Y	A	0.9949
83	S	A	0.0000
84	S	A	0.1094
85	P	A	0.2920
86	I	A	0.0710
87	S	A	-0.3568
88	I	A	-0.9043
89	N	A	-1.7367
90	Y	A	-1.6756
91	R	A	-2.6080
92	T	A	0.0000
93	E	A	-2.6557
94	I	A	-1.4572
95	D	A	-2.7111
96	K	A	-2.4422