Project name: A?42_4

Chain sequence(s)	A: DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA; C: DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA; B: DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA; D: DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
Selected Chain(s)	A,C,B,D
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                                          (00:01:57)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:58)

• Minimal score value: -2.9099
• Maximal score value: 3.0802
• Average score: -0.8351
• Total score value: -140.3034

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	D	A	-2.0662
2	A	A	-1.3489
3	E	A	-2.5073
4	F	A	-0.8985
5	R	A	-2.8743
6	H	A	-2.5524
7	D	A	-2.7473
8	S	A	-1.6631
9	G	A	-1.9483
10	Y	A	-1.4150
11	E	A	-2.2993
12	V	A	-1.5229
13	H	A	-2.1889
14	H	A	-2.1854
15	Q	A	-1.5310
16	K	A	-1.4649
17	L	A	0.0000
18	V	A	-0.7040
19	F	A	0.0000
20	F	A	-1.4851
21	A	A	-1.5446
22	E	A	-2.4594
23	D	A	-2.0665
24	V	A	-1.1479
25	G	A	-1.1758
26	S	A	-1.2252
27	N	A	-1.1096
28	K	A	-1.0471
29	G	A	-0.7151
30	A	A	-0.4589
31	I	A	0.0000
32	I	A	0.0000
33	G	A	-0.1903
34	L	A	0.8156
35	M	A	0.0000
36	V	A	0.0000
37	G	A	0.1760
38	G	A	1.0584
39	V	A	2.6374
40	V	A	2.8481
41	I	A	1.9385
42	A	A	1.4111
1	D	B	-2.2341
2	A	B	-1.4146
3	E	B	-2.5176
4	F	B	-0.8397
5	R	B	-2.7503
6	H	B	-2.4916
7	D	B	-2.6875
8	S	B	-1.6119
9	G	B	-1.8278
10	Y	B	-1.1455
11	E	B	-1.8760
12	V	B	-1.5691
13	H	B	-2.5472
14	H	B	-2.5928
15	Q	B	-2.2750
16	K	B	-2.1406
17	L	B	0.0000
18	V	B	0.0000
19	F	B	0.0000
20	F	B	-1.0639
21	A	B	-1.2366
22	E	B	-2.3300
23	D	B	-2.0646
24	V	B	-1.0047
25	G	B	-1.1958
26	S	B	-1.2615
27	N	B	-1.1235
28	K	B	-1.0650
29	G	B	-0.7198
30	A	B	-0.4547
31	I	B	0.0000
32	I	B	0.0000
33	G	B	-0.1768
34	L	B	0.7731
35	M	B	0.0000
36	V	B	0.0000
37	G	B	0.2442
38	G	B	1.0968
39	V	B	2.6876
40	V	B	2.9385
41	I	B	1.9462
42	A	B	1.4555
1	D	C	-2.1289
2	A	C	-1.4865
3	E	C	-2.6264
4	F	C	-0.9237
5	R	C	-2.8943
6	H	C	-2.5662
7	D	C	-2.7409
8	S	C	-1.6507
9	G	C	-1.9070
10	Y	C	-1.3347
11	E	C	-2.2173
12	V	C	-1.4626
13	H	C	-2.2199
14	H	C	-2.2564
15	Q	C	-1.6794
16	K	C	-1.4429
17	L	C	0.0000
18	V	C	-0.6480
19	F	C	0.0000
20	F	C	-1.2238
21	A	C	-1.3195
22	E	C	-2.3410
23	D	C	-2.0073
24	V	C	-0.9815
25	G	C	-1.1435
26	S	C	-1.2303
27	N	C	-1.1014
28	K	C	-1.0308
29	G	C	-0.7004
30	A	C	-0.4491
31	I	C	0.0000
32	I	C	0.0000
33	G	C	-0.1803
34	L	C	0.8074
35	M	C	0.0000
36	V	C	0.0000
37	G	C	0.2220
38	G	C	1.1609
39	V	C	2.7656
40	V	C	3.0802
41	I	C	2.3322
42	A	C	1.6304
1	D	D	-2.0943
2	A	D	-1.3727
3	E	D	-2.5862
4	F	D	-0.8657
5	R	D	-2.9099
6	H	D	-2.5576
7	D	D	-2.7463
8	S	D	-1.6625
9	G	D	-1.8984
10	Y	D	-1.3379
11	E	D	-2.3380
12	V	D	-1.6327
13	H	D	-2.3045
14	H	D	-2.3095
15	Q	D	-1.7570
16	K	D	-1.7938
17	L	D	0.0000
18	V	D	-0.6652
19	F	D	0.0000
20	F	D	-1.1222
21	A	D	-1.2013
22	E	D	-2.3086
23	D	D	-1.9676
24	V	D	-1.0436
25	G	D	-1.1718
26	S	D	-1.2410
27	N	D	-1.1379
28	K	D	-1.0918
29	G	D	-0.7648
30	A	D	-0.4995
31	I	D	0.0000
32	I	D	0.0000
33	G	D	-0.2141
34	L	D	0.7611
35	M	D	0.0000
36	V	D	0.0000
37	G	D	0.2180
38	G	D	1.0727
39	V	D	2.6258
40	V	D	2.8297
41	I	D	2.0486
42	A	D	1.3675