Project name: query_structure

Chain sequence(s)	A: MLPAPKNLVVSRITEDSARLSWTAPDAAFDSFWIRYVERLVWGEAIHLHVPGSERSYDLTGLKPGTEYVVVISGVKGGWESTPLVAPFTT
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                                          (00:00:52)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:53)

• Minimal score value: -3.0353
• Maximal score value: 2.0105
• Average score: -0.6682
• Total score value: -60.1403

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	0.9865
2	L	A	0.3258
3	P	A	-0.4145
4	A	A	-0.7409
5	P	A	0.0000
6	K	A	-2.1133
7	N	A	-1.4927
8	L	A	0.1896
9	V	A	1.1093
10	V	A	0.2472
11	S	A	-0.6649
12	R	A	-2.0489
13	I	A	-1.0433
14	T	A	-1.7606
15	E	A	-3.0353
16	D	A	-2.7458
17	S	A	-2.1331
18	A	A	0.0000
19	R	A	-1.3485
20	L	A	0.0000
21	S	A	-0.4370
22	W	A	0.0000
23	T	A	-1.3605
24	A	A	0.0000
25	P	A	-1.4156
26	D	A	-2.2160
27	A	A	-1.4087
28	A	A	-1.1568
29	F	A	0.0000
30	D	A	-2.2738
31	S	A	-1.6398
32	F	A	0.0000
33	W	A	-0.4683
34	I	A	0.0000
35	R	A	-0.8156
36	Y	A	-0.3757
37	V	A	-0.3935
38	E	A	-0.8122
39	R	A	-1.0239
40	L	A	1.1112
41	V	A	1.2439
42	W	A	1.1965
43	G	A	-0.0450
44	E	A	-1.4744
45	A	A	-0.5509
46	I	A	-0.2045
47	H	A	-1.0505
48	L	A	-0.5791
49	H	A	-1.0929
50	V	A	0.0000
51	P	A	-1.2251
52	G	A	0.0000
53	S	A	-1.5633
54	E	A	-1.4575
55	R	A	-0.9556
56	S	A	-0.7045
57	Y	A	-0.8620
58	D	A	-1.9793
59	L	A	0.0000
60	T	A	-1.4204
61	G	A	-1.4996
62	L	A	0.0000
63	K	A	-3.0283
64	P	A	-2.5025
65	G	A	-1.8195
66	T	A	0.0000
67	E	A	-1.6931
68	Y	A	0.0000
69	V	A	-0.2264
70	V	A	0.0000
71	V	A	0.6576
72	I	A	0.0000
73	S	A	0.0000
74	G	A	0.0000
75	V	A	-1.2190
76	K	A	-1.5526
77	G	A	-1.2293
78	G	A	-0.9256
79	W	A	-0.2190
80	E	A	-1.2793
81	S	A	0.0000
82	T	A	0.0331
83	P	A	-0.1285
84	L	A	0.5693
85	V	A	2.0105
86	A	A	1.1763
87	P	A	-0.0222
88	F	A	0.0000
89	T	A	-1.3364
90	T	A	-1.8116