Project name: query_structure

Chain sequence(s)	A: MLPAPKNLVVSRVTEDSARLSWIAPDAAFDSFIIVYRENIETGEAIVLTVPGSERSYDLTGLKPGTEYYVQIAGVKGGNISFPLSAIFTT
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                                          (00:00:49)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:50)

• Minimal score value: -3.108
• Maximal score value: 2.4187
• Average score: -0.4798
• Total score value: -43.1864

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	M	A	1.5643
2	L	A	1.1671
3	P	A	0.5655
4	A	A	0.7566
5	P	A	0.0000
6	K	A	-1.5155
7	N	A	-1.1043
8	L	A	0.0521
9	V	A	1.2998
10	V	A	0.6282
11	S	A	-0.6388
12	R	A	-2.0354
13	V	A	-1.1088
14	T	A	-1.8434
15	E	A	-3.1049
16	D	A	-2.8276
17	S	A	-2.1192
18	A	A	0.0000
19	R	A	-1.1968
20	L	A	0.0000
21	S	A	-0.0849
22	W	A	0.0000
23	I	A	0.0939
24	A	A	0.0000
25	P	A	-1.0870
26	D	A	-2.1129
27	A	A	-1.4314
28	A	A	-1.1699
29	F	A	0.0000
30	D	A	-2.6121
31	S	A	-1.1003
32	F	A	0.0000
33	I	A	1.1277
34	I	A	0.0000
35	V	A	1.0419
36	Y	A	0.5989
37	R	A	-0.9173
38	E	A	-2.2589
39	N	A	-1.2885
40	I	A	-0.0131
41	E	A	-1.7481
42	T	A	-1.4386
43	G	A	-1.8275
44	E	A	-1.9267
45	A	A	-0.2196
46	I	A	0.9654
47	V	A	2.1243
48	L	A	1.4951
49	T	A	0.6046
50	V	A	0.0000
51	P	A	-1.0746
52	G	A	0.0000
53	S	A	-1.6286
54	E	A	-1.3847
55	R	A	-0.8069
56	S	A	-0.4445
57	Y	A	-0.6965
58	D	A	-1.5766
59	L	A	0.0000
60	T	A	-1.3524
61	G	A	-1.5271
62	L	A	0.0000
63	K	A	-3.1080
64	P	A	-2.4890
65	G	A	-1.7778
66	T	A	-1.9503
67	E	A	-1.0902
68	Y	A	0.0000
69	Y	A	0.6380
70	V	A	0.0000
71	Q	A	0.5547
72	I	A	0.0000
73	A	A	0.0000
74	G	A	0.0000
75	V	A	-0.2753
76	K	A	-1.6337
77	G	A	-1.5231
78	G	A	-1.2891
79	N	A	-0.6704
80	I	A	1.6932
81	S	A	0.0000
82	F	A	2.4187
83	P	A	1.0296
84	L	A	0.0733
85	S	A	0.6011
86	A	A	1.1916
87	I	A	2.1008
88	F	A	0.0000
89	T	A	-0.6832
90	T	A	-1.8593