Project name: csgb-asyn (cluster1)

Chain sequence(s)	A: QGGSKLLAVVAQEGSSNRAK; B: VLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQ
Selected Chain(s)	A,B
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 all 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                                          (00:00:57)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:58)

• Minimal score value: -3.5888
• Maximal score value: 2.7004
• Average score: -0.285
• Total score value: -23.6536

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	Q	A	-1.6274
2	G	A	-1.7831
3	G	A	-1.5577
4	S	A	-0.8138
5	K	A	-0.8607
6	L	A	1.4504
7	L	A	1.2090
8	A	A	1.5693
9	V	A	1.6258
10	V	A	2.2124
11	A	A	0.6193
12	Q	A	-1.3630
13	E	A	-1.9869
14	G	A	-1.7551
15	S	A	-1.6081
16	S	A	-1.8929
17	N	A	-2.2115
18	R	A	-1.9420
19	A	A	-0.7726
20	K	A	-0.3818
37	V	B	2.6640
38	L	B	2.7004
39	Y	B	1.9584
40	V	B	1.5616
41	G	B	-0.8863
42	S	B	-1.3189
43	K	B	-2.4020
44	T	B	-2.1218
45	K	B	-2.0622
46	E	B	-2.3762
47	G	B	-1.7731
48	V	B	-0.7100
49	V	B	-0.0107
50	H	B	-0.6049
51	G	B	-0.1827
52	V	B	0.7720
53	A	B	0.8168
54	T	B	1.2336
55	V	B	1.3444
56	A	B	-0.0645
57	E	B	-1.9626
58	K	B	-1.7303
59	T	B	-1.7924
60	K	B	-2.3613
61	E	B	-2.3188
62	Q	B	-1.8450
63	V	B	0.0558
64	T	B	-0.3670
65	N	B	-0.4197
66	V	B	0.7808
67	G	B	-0.1408
68	G	B	-0.3383
69	A	B	0.6856
70	V	B	1.9192
71	V	B	2.6530
72	T	B	1.4845
73	G	B	0.7783
74	V	B	1.5236
75	T	B	0.9662
76	A	B	1.0973
77	V	B	1.0799
78	A	B	-0.2263
79	Q	B	-1.5903
80	K	B	-1.9384
81	T	B	-0.8143
82	V	B	0.2776
83	E	B	-1.2171
84	G	B	-1.0182
85	A	B	-0.5048
86	G	B	-0.5690
87	S	B	0.0611
88	I	B	1.1360
89	A	B	1.0634
90	A	B	0.4609
91	A	B	0.6642
92	T	B	0.6813
93	G	B	0.8179
94	F	B	2.1788
95	V	B	1.4125
96	K	B	-1.6378
97	K	B	-3.2818
98	D	B	-3.5888
99	Q	B	-2.4360