Project name: S96

Chain sequence(s)	A: MQLSHHHHHHHHGSHHWGATQAQLAALEAAALRALTDGFAFDTELALTLARAQALRALAAQGIPLTPEQQAELARLQAYLDAMKASQ
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]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:09)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:10)

• Minimal score value: -2.9424
• Maximal score value: 1.3788
• Average score: -0.9169
• Total score value: -79.7721

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	0.8724
2	Q	A	-0.1333
3	L	A	0.7044
4	S	A	-0.6134
5	H	A	-1.7374
6	H	A	-2.2767
7	H	A	-2.7929
8	H	A	-2.9100
9	H	A	-2.9424
10	H	A	-2.8655
11	H	A	-2.6582
12	H	A	-2.4480
13	G	A	-2.0462
14	S	A	-1.6818
15	H	A	-1.8213
16	H	A	-1.5658
17	W	A	-0.7166
18	G	A	-0.9825
19	A	A	-0.7675
20	T	A	-0.5987
21	Q	A	-0.7308
22	A	A	-0.3911
23	Q	A	-0.4956
24	L	A	0.0000
25	A	A	-0.2151
26	A	A	-0.0276
27	L	A	-0.4153
28	E	A	-0.4370
29	A	A	-0.3302
30	A	A	-0.4869
31	A	A	-0.4193
32	L	A	-0.6722
33	R	A	-1.8777
34	A	A	-1.0863
35	L	A	-0.1564
36	T	A	-0.6186
37	D	A	-1.8595
38	G	A	-0.3346
39	F	A	1.3467
40	A	A	1.0508
41	F	A	1.3788
42	D	A	-0.8737
43	T	A	-0.6133
44	E	A	-1.6621
45	L	A	-0.3502
46	A	A	0.1149
47	L	A	-0.2138
48	T	A	0.0000
49	L	A	0.4790
50	A	A	0.0000
51	R	A	-0.3964
52	A	A	0.0000
53	Q	A	-1.1762
54	A	A	0.0000
55	L	A	0.0000
56	R	A	-1.5595
57	A	A	-1.0924
58	L	A	0.0000
59	A	A	-0.8949
60	A	A	-0.8520
61	Q	A	-1.3846
62	G	A	-0.7764
63	I	A	-0.1930
64	P	A	-0.3072
65	L	A	-0.5356
66	T	A	-0.9034
67	P	A	-1.5643
68	E	A	-2.3866
69	Q	A	0.0000
70	Q	A	-2.2167
71	A	A	-1.9037
72	E	A	-2.0536
73	L	A	-1.6297
74	A	A	-1.3407
75	R	A	-2.0360
76	L	A	-0.9564
77	Q	A	-0.9246
78	A	A	-0.9345
79	Y	A	-0.0866
80	L	A	-0.6802
81	D	A	-2.0464
82	A	A	-1.0014
83	M	A	-1.0734
84	K	A	-2.3727
85	A	A	-1.4589
86	S	A	-1.4173
87	Q	A	-1.7383