Project name: query_structure

Chain sequence(s)	A: MLPAPKNLVVSRVTEDSARLSWTAPDAAFDSFQIYYSELLSYGEAIVLTVPGSERSYDLTGLKPGTEYTVSINGVKGGTRSWSLSAIFTTGGHHHHHHC
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:02)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:35)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:36)

• Minimal score value: -2.8411
• Maximal score value: 2.0797
• Average score: -0.6104
• Total score value: -60.4331

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	1.0960
2	L	A	0.4967
3	P	A	0.0305
4	A	A	-0.0889
5	P	A	0.0000
6	K	A	-2.0097
7	N	A	-1.3182
8	L	A	-0.2080
9	V	A	1.1876
10	V	A	0.5883
11	S	A	-0.6614
12	R	A	-1.9912
13	V	A	-1.0302
14	T	A	-1.6202
15	E	A	-2.4828
16	D	A	-2.5237
17	S	A	-1.9922
18	A	A	0.0000
19	R	A	-1.3140
20	L	A	0.0000
21	S	A	-0.6687
22	W	A	0.0000
23	T	A	-1.5225
24	A	A	-1.6094
25	P	A	-1.3671
26	D	A	-2.3723
27	A	A	-1.4776
28	A	A	-1.2253
29	F	A	0.0000
30	D	A	-2.5721
31	S	A	-1.6687
32	F	A	0.0000
33	Q	A	0.1556
34	I	A	0.0000
35	Y	A	1.0303
36	Y	A	0.9409
37	S	A	0.6594
38	E	A	0.4589
39	L	A	2.0048
40	L	A	2.0797
41	S	A	1.0215
42	Y	A	1.2118
43	G	A	-0.1751
44	E	A	-1.2776
45	A	A	0.2270
46	I	A	1.1878
47	V	A	1.8759
48	L	A	1.2951
49	T	A	0.3497
50	V	A	0.0000
51	P	A	-1.3216
52	G	A	-2.0155
53	S	A	-1.8673
54	E	A	-2.0464
55	R	A	-2.1589
56	S	A	-1.2340
57	Y	A	-1.1428
58	D	A	-1.8847
59	L	A	0.0000
60	T	A	-1.3552
61	G	A	-1.4395
62	L	A	0.0000
63	K	A	-2.8411
64	P	A	-2.5775
65	G	A	-2.0254
66	T	A	0.0000
67	E	A	-0.1220
68	Y	A	0.0000
69	T	A	1.0374
70	V	A	0.0000
71	S	A	0.6536
72	I	A	0.0000
73	N	A	0.0000
74	G	A	0.0000
75	V	A	-1.4025
76	K	A	-2.1563
77	G	A	-1.6704
78	G	A	-1.4761
79	T	A	-1.1600
80	R	A	-1.0221
81	S	A	0.0000
82	W	A	1.1054
83	S	A	0.1560
84	L	A	0.0490
85	S	A	0.6762
86	A	A	1.0794
87	I	A	1.9199
88	F	A	0.0000
89	T	A	-0.2498
90	T	A	0.0000
91	G	A	-1.7449
92	G	A	-2.3131
93	H	A	-2.3946
94	H	A	-2.6227
95	H	A	-2.8299
96	H	A	-2.6626
97	H	A	-2.2730
98	H	A	-1.6369
99	C	A	-0.1838