Project name: query_structure

Chain sequence(s)	A: MIIFYGLFSILVLTSINIAEAGHHNRVNCLLPPKTGPCKGSFARYYFDIETGSCKAFIYGGCEGNSNNFSEKHHCEKRCRGFRKFGGK
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                                          (00:01:11)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:11)

• Minimal score value: -3.7995
• Maximal score value: 5.6315
• Average score: 0.0902
• Total score value: 7.9378

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	3.4787
2	I	A	4.8273
3	I	A	5.1562
4	F	A	5.5164
5	Y	A	5.2519
6	G	A	4.5967
7	L	A	5.5538
8	F	A	5.6315
9	S	A	4.2879
10	I	A	5.1595
11	L	A	4.6229
12	V	A	3.8060
13	L	A	4.0687
14	T	A	2.7771
15	S	A	2.4557
16	I	A	2.7890
17	N	A	0.8499
18	I	A	1.6224
19	A	A	0.0322
20	E	A	-1.7157
21	A	A	-1.3496
22	G	A	-1.7291
23	H	A	-2.2914
24	H	A	-2.1882
25	N	A	-1.9312
26	R	A	-1.6625
27	V	A	0.6200
28	N	A	-0.0635
29	C	A	0.0000
30	L	A	1.6130
31	L	A	1.0404
32	P	A	0.0334
33	P	A	-0.4307
34	K	A	-1.2671
35	T	A	-0.6474
36	G	A	-1.2893
37	P	A	-1.1045
38	C	A	-1.0364
39	K	A	-1.4200
40	G	A	-0.4524
41	S	A	0.5700
42	F	A	1.6126
43	A	A	1.0599
44	R	A	0.1326
45	Y	A	-0.5154
46	Y	A	-0.2900
47	F	A	0.0000
48	D	A	-0.0647
49	I	A	0.1489
50	E	A	-1.5517
51	T	A	-0.9676
52	G	A	0.0000
53	S	A	-0.9240
54	C	A	0.0000
55	K	A	-1.0538
56	A	A	-0.2195
57	F	A	0.8675
58	I	A	1.7612
59	Y	A	0.5312
60	G	A	0.0000
61	G	A	-0.3840
62	C	A	-1.3108
63	E	A	-2.1587
64	G	A	-1.6867
65	N	A	-1.1260
66	S	A	-0.5839
67	N	A	0.0000
68	N	A	-0.5395
69	F	A	-1.1709
70	S	A	-0.9320
71	E	A	-2.0999
72	K	A	-2.6698
73	H	A	-3.0192
74	H	A	-3.1403
75	C	A	0.0000
76	E	A	-3.2222
77	K	A	-3.7995
78	R	A	-3.7504
79	C	A	0.0000
80	R	A	-3.2040
81	G	A	-2.1919
82	F	A	-1.2705
83	R	A	-2.6356
84	K	A	-2.2581
85	F	A	0.0648
86	G	A	-1.2500
87	G	A	-1.9958
88	K	A	-2.0361