Project name: S2B1_baseline_Aggrescan3D

Chain sequence(s)	B: ADPAAAQAAGAGGAAGAGKAAGGGGGGGGAGGAAAGREAAKDAAAAAAGGARGGGGGGGAAIGGGGGVEGAGAGG
Selected Chain(s)	B
Distance of aggregation	10 Å
FoldX usage	No
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 B chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       runJob:   FoldX not utilized. Treating input pdb file as it was already optimized.    (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:00:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:02)

• Minimal score value: -3.5875
• Maximal score value: 1.5963
• Average score: -1.1546
• Total score value: -86.596

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	A	B	-0.8563
2	D	B	-1.9928
3	P	B	-1.3392
4	A	B	-1.0257
5	A	B	-0.9270
6	A	B	-1.1126
7	Q	B	-1.6275
8	A	B	-0.6707
9	A	B	-0.5548
10	G	B	-1.0064
11	A	B	-0.8883
12	G	B	-1.0249
13	G	B	-0.7682
14	A	B	-0.3962
15	A	B	-0.4394
16	G	B	-0.7671
17	A	B	-0.8041
18	G	B	-1.3668
19	K	B	-2.0177
20	A	B	-1.0192
21	A	B	-0.8847
22	G	B	-0.9953
23	G	B	-1.2258
24	G	B	-1.1187
25	G	B	-1.2422
26	G	B	-1.2713
27	G	B	-1.2429
28	G	B	-1.3880
29	G	B	-1.1222
30	A	B	-0.8656
31	G	B	-0.9249
32	G	B	-1.3012
33	A	B	-1.6249
34	A	B	-1.5490
35	A	B	-1.6504
36	G	B	-2.2554
37	R	B	-3.4619
38	E	B	-3.4628
39	A	B	-2.4269
40	A	B	-2.4931
41	K	B	-3.5875
42	D	B	-3.0508
43	A	B	-1.4130
44	A	B	-1.1213
45	A	B	-0.9747
46	A	B	-0.6291
47	A	B	-0.2999
48	A	B	-0.2111
49	G	B	-0.7947
50	G	B	-1.1284
51	A	B	-1.3807
52	R	B	-2.4026
53	G	B	-1.9244
54	G	B	-1.7002
55	G	B	-1.6828
56	G	B	-1.3275
57	G	B	-1.2164
58	G	B	-1.2961
59	G	B	-0.6763
60	A	B	0.0339
61	A	B	0.6857
62	I	B	1.5963
63	G	B	0.2015
64	G	B	-0.4760
65	G	B	-0.8575
66	G	B	-1.0967
67	G	B	-0.5560
68	V	B	0.4170
69	E	B	-1.5386
70	G	B	-1.1583
71	A	B	-0.9049
72	G	B	-0.9570
73	A	B	-0.5442
74	G	B	-0.7829
75	G	B	-0.7287