Project name: EAK16-II_12

Chain sequence(s)	A: AEAEAKAKAEAEAKAK; C: AEAEAKAKAEAEAKAK; B: AEAEAKAKAEAEAKAK; E: AEAEAKAKAEAEAKAK; D: AEAEAKAKAEAEAKAK; G: AEAEAKAKAEAEAKAK; F: AEAEAKAKAEAEAKAK; I: AEAEAKAKAEAEAKAK; H: AEAEAKAKAEAEAKAK; K: KAEAEAKAK; J: AEAEAKAKAEAEAKAK; L: KAEAEAKAK
Selected Chain(s)	A,C,B,E,D,G,F,I,H,K,J,L
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                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:21:51)
[INFO]       Main:     Simulation completed successfully.                                          (00:21:55)

• Minimal score value: -3.7955
• Maximal score value: 0.0
• Average score: -2.5963
• Total score value: -462.1416

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	A	-2.0388
2	E	A	-2.4939
3	A	A	-1.9965
4	E	A	-2.5358
5	A	A	-2.4276
6	K	A	-3.2531
7	A	A	-2.6862
8	K	A	-3.1248
9	A	A	-2.8226
10	E	A	-3.7955
11	A	A	-3.1517
12	E	A	-3.7802
13	A	A	-3.0395
14	K	A	-3.4334
15	A	A	-2.5910
16	K	A	-2.9215
1	A	B	0.0000
2	E	B	0.0000
3	A	B	-1.0968
4	E	B	-1.4410
5	A	B	-1.4444
6	K	B	-2.0833
7	A	B	-1.9942
8	K	B	-2.6370
9	A	B	-2.0572
10	E	B	-3.2410
11	A	B	-2.9555
12	E	B	-2.9501
13	A	B	-2.5968
14	K	B	-3.3358
15	A	B	-2.2846
16	K	B	-2.6903
1	A	C	-1.3114
2	E	C	-2.3213
3	A	C	-1.7821
4	E	C	-2.1076
5	A	C	-1.8638
6	K	C	-2.3558
7	A	C	-1.7154
8	K	C	-2.0545
9	A	C	-2.5298
10	E	C	-2.3922
11	A	C	-2.3187
12	E	C	-2.8843
13	A	C	-3.0081
14	K	C	-3.2271
15	A	C	0.0000
16	K	C	-3.4343
1	A	D	-1.6974
2	E	D	-2.9861
3	A	D	-2.7531
4	E	D	-3.3370
5	A	D	-2.9414
6	K	D	-3.4669
7	A	D	-2.9198
8	K	D	-3.6062
9	A	D	-2.5677
10	E	D	-2.8012
11	A	D	-2.5804
12	E	D	-3.4300
13	A	D	-2.5308
14	K	D	-3.0589
15	A	D	-2.3152
16	K	D	-2.7337
1	A	E	-2.4937
2	E	E	-2.2273
3	A	E	-1.9383
4	E	E	-2.6476
5	A	E	-2.1490
6	K	E	-2.8815
7	A	E	-2.8593
8	K	E	-3.3513
9	A	E	-2.9174
10	E	E	-3.6233
11	A	E	-3.3466
12	E	E	-3.7040
13	A	E	-2.9824
14	K	E	-3.1952
15	A	E	-2.4498
16	K	E	-2.6134
1	A	F	-1.6259
2	E	F	-2.0707
3	A	F	-1.3765
4	E	F	-2.2108
5	A	F	-2.2882
6	K	F	-2.1783
7	A	F	-1.7758
8	K	F	-2.3214
9	A	F	-2.3276
10	E	F	-2.3269
11	A	F	-2.1482
12	E	F	-2.4139
13	A	F	-2.2295
14	K	F	-2.8240
15	A	F	-2.0575
16	K	F	-2.4201
1	A	G	-1.1220
2	E	G	-2.1085
3	A	G	-2.4777
4	E	G	-2.6184
5	A	G	-1.9361
6	K	G	-2.1215
7	A	G	-2.3963
8	K	G	-2.7851
9	A	G	-1.9852
10	E	G	-2.1505
11	A	G	-2.1111
12	E	G	-2.9975
13	A	G	-2.6320
14	K	G	-2.5353
15	A	G	-2.0138
16	K	G	-2.5255
1	A	H	-1.8247
2	E	H	-2.7498
3	A	H	-2.6581
4	E	H	-2.8047
5	A	H	-2.7094
6	K	H	-3.4379
7	A	H	-3.3839
8	K	H	-3.7585
9	A	H	-3.1572
10	E	H	-3.7623
11	A	H	-3.4677
12	E	H	-3.7696
13	A	H	-2.9925
14	K	H	-3.3073
15	A	H	-2.5637
16	K	H	-2.6543
1	A	I	-1.7963
2	E	I	-2.4932
3	A	I	-2.2014
4	E	I	-3.2914
5	A	I	-2.6529
6	K	I	-2.7759
7	A	I	0.0000
8	K	I	-3.0139
9	A	I	-2.2784
10	E	I	-2.3524
11	A	I	-2.8848
12	E	I	-2.8018
13	A	I	-2.2136
14	K	I	-2.8419
15	A	I	-2.1237
16	K	I	-2.5254
1	A	J	-1.7089
2	E	J	-2.8178
3	A	J	-2.4714
4	E	J	-2.6783
5	A	J	-2.2243
6	K	J	-3.0185
7	A	J	-2.6216
8	K	J	-3.1995
9	A	J	-2.7449
10	E	J	-3.2245
11	A	J	-2.7324
12	E	J	-3.4265
13	A	J	-2.9787
14	K	J	-3.5560
15	A	J	-2.3809
16	K	J	-2.7689
1	K	K	-3.5838
2	A	K	-2.4085
3	E	K	-3.1384
4	A	K	-3.4673
5	E	K	-3.7347
6	A	K	-2.7412
7	K	K	-3.4107
8	A	K	-2.5623
9	K	K	-2.6817
1	K	L	-2.8948
2	A	L	-2.9375
3	E	L	-3.4713
4	A	L	-2.6964
5	E	L	-3.4611
6	A	L	-2.7577
7	K	L	-2.9899
8	A	L	-2.4831
9	K	L	-2.4953