Project name: Q11_20

Chain sequence(s)	A: QQKFQFQFEQQ; C: QQKFQFQFEQQ; B: QQKFQFQFEQQ; E: QQKFQFQFEQQ; D: QQKFQFQFEQQ; G: QQKFQFQFEQQ; F: QQKFQFQFEQQ; I: QQKFQFQFEQQ; H: QQKFQFQFEQQ; K: QQKFQFQFEQQ; J: QQKFQFQFEQQ; M: QQKFQFQFEQQ; L: QQKFQFQFEQQ; O: QQKFQFQFEQQ; N: QQKFQFQFEQQ; Q: QQKFQFQFEQQ; P: QQKFQFQFEQQ; S: QQKFQFQFEQQ; R: QQKFQFQFEQQ; T: QQKFQFQFEQQ
Selected Chain(s)	A,C,B,E,D,G,F,I,H,K,J,M,L,O,N,Q,P,S,R,T
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                                          (00:34:16)
[INFO]       Main:     Simulation completed successfully.                                          (00:34:23)

• Minimal score value: -3.782
• Maximal score value: 1.6602
• Average score: -1.1106
• Total score value: -244.3412

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	-2.8603
2	Q	A	-2.3503
3	K	A	-1.7139
4	F	A	-0.0779
5	Q	A	0.0097
6	F	A	0.7363
7	Q	A	0.2913
8	F	A	0.2295
9	E	A	-1.2796
10	Q	A	-2.1440
11	Q	A	-2.7004
1	Q	B	-2.7164
2	Q	B	-1.9955
3	K	B	-1.2104
4	F	B	0.4143
5	Q	B	0.2522
6	F	B	0.7026
7	Q	B	-0.0135
8	F	B	-0.2213
9	E	B	-1.9916
10	Q	B	-2.6326
11	Q	B	-3.0437
1	Q	C	-3.3378
2	Q	C	-2.8004
3	K	C	-1.8440
4	F	C	0.0496
5	Q	C	0.0629
6	F	C	0.7655
7	Q	C	0.2593
8	F	C	0.2207
9	E	C	-1.4214
10	Q	C	-2.1630
11	Q	C	-2.9090
1	Q	D	-2.9893
2	Q	D	-2.3004
3	K	D	-1.4412
4	F	D	0.2477
5	Q	D	0.0897
6	F	D	0.6596
7	Q	D	0.0073
8	F	D	-0.1337
9	E	D	-2.0689
10	Q	D	-2.9651
11	Q	D	-3.3058
1	Q	E	-3.3574
2	Q	E	-2.7246
3	K	E	-2.0536
4	F	E	-0.0616
5	Q	E	0.1141
6	F	E	0.7515
7	Q	E	0.1844
8	F	E	0.0576
9	E	E	-1.4347
10	Q	E	-2.1689
11	Q	E	-2.7517
1	Q	F	-2.4420
2	Q	F	-2.2005
3	K	F	-1.4557
4	F	F	0.1114
5	Q	F	0.1352
6	F	F	0.6680
7	Q	F	-0.0508
8	F	F	-0.0759
9	E	F	-1.7846
10	Q	F	-2.6180
11	Q	F	-2.8139
1	Q	G	-2.6089
2	Q	G	-2.4594
3	K	G	-1.5576
4	F	G	0.1178
5	Q	G	0.2616
6	F	G	0.8691
7	Q	G	0.1740
8	F	G	-0.0947
9	E	G	-1.5562
10	Q	G	-2.1663
11	Q	G	-2.4586
1	Q	H	-3.4066
2	Q	H	-2.5437
3	K	H	-1.2878
4	F	H	0.2272
5	Q	H	0.5007
6	F	H	1.1434
7	Q	H	0.0000
8	F	H	0.1716
9	E	H	0.0000
10	Q	H	-2.7680
11	Q	H	-2.7904
1	Q	I	-3.2558
2	Q	I	-2.6689
3	K	I	-1.7759
4	F	I	0.0000
5	Q	I	0.5385
6	F	I	1.2786
7	Q	I	0.0000
8	F	I	0.0000
9	E	I	0.0000
10	Q	I	-2.6597
11	Q	I	-3.7820
1	Q	J	0.0000
2	Q	J	-2.9614
3	K	J	-1.7571
4	F	J	0.4625
5	Q	J	0.3789
6	F	J	1.4975
7	Q	J	0.5565
8	F	J	0.6362
9	E	J	-1.6199
10	Q	J	-2.6472
11	Q	J	-3.1252
1	Q	K	-3.0242
2	Q	K	-2.6747
3	K	K	-1.5182
4	F	K	0.7436
5	Q	K	0.4923
6	F	K	1.4399
7	Q	K	0.2486
8	F	K	0.3118
9	E	K	-2.0129
10	Q	K	-3.0634
11	Q	K	-3.5700
1	Q	L	-3.2860
2	Q	L	-3.4213
3	K	L	-2.6793
4	F	L	-0.2550
5	Q	L	0.2184
6	F	L	1.2910
7	Q	L	0.6843
8	F	L	0.9083
9	E	L	0.0000
10	Q	L	0.0000
11	Q	L	0.0000
1	Q	M	-3.1994
2	Q	M	0.0000
3	K	M	-1.2948
4	F	M	0.0000
5	Q	M	0.5114
6	F	M	0.0000
7	Q	M	-0.0641
8	F	M	0.0000
9	E	M	-2.8154
10	Q	M	-3.6453
11	Q	M	-3.0173
1	Q	N	-2.7822
2	Q	N	-2.3238
3	K	N	-2.0290
4	F	N	0.8577
5	Q	N	0.1922
6	F	N	1.6602
7	Q	N	-0.4193
8	F	N	-0.4979
9	E	N	-2.9689
10	Q	N	-2.8457
11	Q	N	-2.7128
1	Q	O	-3.1047
2	Q	O	-2.6463
3	K	O	-2.2244
4	F	O	-0.0438
5	Q	O	-0.0511
6	F	O	1.2513
7	Q	O	0.1676
8	F	O	0.0013
9	E	O	-1.8881
10	Q	O	-2.5731
11	Q	O	-2.9321
1	Q	P	-2.6640
2	Q	P	-2.3280
3	K	P	-1.5637
4	F	P	0.1424
5	Q	P	-0.0616
6	F	P	0.8917
7	Q	P	-0.1593
8	F	P	-0.3521
9	E	P	-2.0575
10	Q	P	-2.5532
11	Q	P	-2.8181
1	Q	Q	-2.9640
2	Q	Q	-2.3227
3	K	Q	-1.7733
4	F	Q	0.0460
5	Q	Q	-0.1222
6	F	Q	0.7041
7	Q	Q	-0.0284
8	F	Q	0.0816
9	E	Q	-1.5975
10	Q	Q	-2.2421
11	Q	Q	-2.7633
1	Q	R	-2.7273
2	Q	R	-2.0985
3	K	R	-1.2985
4	F	R	0.4328
5	Q	R	0.1812
6	F	R	0.7316
7	Q	R	-0.1702
8	F	R	-0.1832
9	E	R	-1.9564
10	Q	R	-2.4913
11	Q	R	-2.9450
1	Q	S	-3.2571
2	Q	S	-2.5770
3	K	S	-1.7623
4	F	S	0.0766
5	Q	S	0.0714
6	F	S	0.7863
7	Q	S	0.3594
8	F	S	0.4177
9	E	S	-1.2281
10	Q	S	-2.1078
11	Q	S	-2.7485
1	Q	T	-2.5053
2	Q	T	-1.9240
3	K	T	-1.1196
4	F	T	0.4088
5	Q	T	0.2175
6	F	T	0.7179
7	Q	T	0.0363
8	F	T	-0.0963
9	E	T	-1.8937
10	Q	T	-2.8038
11	Q	T	-3.0329