Project name: KLD-12_20

Chain sequence(s)	A: KLDLKLDLKLDL; C: KLDLKLDLKLDL; B: KLDLKLDLKLDL; E: KLDLKLDLKLDL; D: KLDLKLDLKLDL; G: KLDLKLDLKLDL; F: KLDLKLDLKLDL; I: KLDLKLDLKLDL; H: KLDLKLDLKLDL; K: KLDLKLDLKLDL; J: KLDLKLDLKLDL; M: KLDLKLDLKLDL; L: KLDLKLDLKLDL; O: KLDLKLDLKLDL; N: KLDLKLDLKLDL; Q: KLDLKLDLKLDL; P: KLDLKLDLKLDL; S: KLDLKLDLKLDL; R: KLDLKLDLKLDL; T: KLDLKLDLKLDL
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]                                                (00:00:01)
[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 all chain(s) selected           (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:41:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:41:08)

• Minimal score value: -4.2663
• Maximal score value: 2.4648
• Average score: -0.7878
• Total score value: -189.0758

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	K	A	-3.2218
2	L	A	0.0000
3	D	A	-4.2663
4	L	A	0.0000
5	K	A	-3.7253
6	L	A	0.0000
7	D	A	-3.4254
8	L	A	0.0000
9	K	A	-3.4746
10	L	A	0.0000
11	D	A	-2.6685
12	L	A	0.4165
1	K	B	-3.0501
2	L	B	0.0000
3	D	B	-3.1126
4	L	B	0.0000
5	K	B	-2.5855
6	L	B	0.0000
7	D	B	-2.8713
8	L	B	0.0000
9	K	B	-4.2188
10	L	B	0.0000
11	D	B	-2.9046
12	L	B	0.0169
1	K	C	-2.8198
2	L	C	0.0000
3	D	C	-3.3278
4	L	C	0.0000
5	K	C	-2.6661
6	L	C	0.0000
7	D	C	-2.3031
8	L	C	0.0000
9	K	C	-3.5349
10	L	C	0.0000
11	D	C	-2.7011
12	L	C	0.2974
1	K	D	-2.8979
2	L	D	0.0000
3	D	D	-3.2160
4	L	D	0.0000
5	K	D	-3.2619
6	L	D	0.0000
7	D	D	-3.1275
8	L	D	0.0000
9	K	D	-3.5016
10	L	D	0.0000
11	D	D	-1.6658
12	L	D	0.3045
1	K	E	-1.8468
2	L	E	0.0000
3	D	E	-2.9146
4	L	E	0.0000
5	K	E	-3.8337
6	L	E	0.0000
7	D	E	-3.5010
8	L	E	0.0000
9	K	E	-3.8543
10	L	E	0.0000
11	D	E	-2.1095
12	L	E	0.3552
1	K	F	-2.0104
2	L	F	0.0000
3	D	F	-3.0783
4	L	F	0.0000
5	K	F	-3.6369
6	L	F	0.0000
7	D	F	-3.2812
8	L	F	0.0000
9	K	F	-3.5656
10	L	F	0.0000
11	D	F	-2.3061
12	L	F	0.2015
1	K	G	-3.4926
2	L	G	0.0000
3	D	G	-4.1178
4	L	G	0.0000
5	K	G	-3.7312
6	L	G	0.0000
7	D	G	-2.9953
8	L	G	0.0000
9	K	G	-3.0858
10	L	G	0.0000
11	D	G	-1.1525
12	L	G	1.1874
1	K	H	-0.8218
2	L	H	0.0000
3	D	H	-2.4248
4	L	H	0.0000
5	K	H	-2.9508
6	L	H	0.0000
7	D	H	-3.3028
8	L	H	0.0000
9	K	H	-4.2496
10	L	H	0.0000
11	D	H	-3.4280
12	L	H	-0.3087
1	K	I	-2.7273
2	L	I	-2.2122
3	D	I	-3.3481
4	L	I	-1.5036
5	K	I	-2.7477
6	L	I	-1.1279
7	D	I	-2.3140
8	L	I	-0.8765
9	K	I	-2.0362
10	L	I	-0.3095
11	D	I	-0.0016
12	L	I	1.7829
1	K	J	0.7572
2	L	J	0.7781
3	D	J	0.0000
4	L	J	0.1891
5	K	J	0.0000
6	L	J	0.3944
7	D	J	0.0000
8	L	J	0.5497
9	K	J	-1.8954
10	L	J	-0.4730
11	D	J	-0.9332
12	L	J	0.9614
1	K	K	-0.3175
2	L	K	0.8883
3	D	K	0.0000
4	L	K	1.4211
5	K	K	0.0000
6	L	K	1.0452
7	D	K	0.0000
8	L	K	0.8757
9	K	K	0.0000
10	L	K	1.1763
11	D	K	0.0000
12	L	K	2.1892
1	K	L	0.0000
2	L	L	1.1282
3	D	L	0.0000
4	L	L	0.7610
5	K	L	0.0000
6	L	L	0.8343
7	D	L	0.0000
8	L	L	1.0823
9	K	L	0.0000
10	L	L	0.8579
11	D	L	0.0000
12	L	L	1.4948
1	K	M	0.7169
2	L	M	1.0400
3	D	M	0.0000
4	L	M	0.7503
5	K	M	0.0000
6	L	M	0.6786
7	D	M	0.0000
8	L	M	0.6060
9	K	M	0.0000
10	L	M	0.7826
11	D	M	0.0000
12	L	M	2.4648
1	K	N	0.0000
2	L	N	0.6829
3	D	N	0.0000
4	L	N	0.2323
5	K	N	0.0000
6	L	N	0.1094
7	D	N	0.0000
8	L	N	0.2168
9	K	N	0.0000
10	L	N	0.7062
11	D	N	0.0000
12	L	N	2.3346
1	K	O	0.0000
2	L	O	0.4414
3	D	O	0.0000
4	L	O	-0.0601
5	K	O	0.0000
6	L	O	0.0939
7	D	O	0.0000
8	L	O	0.1274
9	K	O	0.0000
10	L	O	0.7538
11	D	O	0.0000
12	L	O	2.2085
1	K	P	0.0614
2	L	P	0.6876
3	D	P	0.0000
4	L	P	0.1246
5	K	P	-1.3735
6	L	P	0.3274
7	D	P	-0.9927
8	L	P	-0.0188
9	K	P	-1.6646
10	L	P	0.5150
11	D	P	-0.1132
12	L	P	1.6333
1	K	Q	-2.0666
2	L	Q	0.0000
3	D	Q	-2.3829
4	L	Q	0.0000
5	K	Q	-1.6953
6	L	Q	0.0000
7	D	Q	-2.3772
8	L	Q	0.0000
9	K	Q	-2.3755
10	L	Q	-0.4387
11	D	Q	-1.4384
12	L	Q	1.2057
1	K	R	-1.2987
2	L	R	0.0000
3	D	R	-2.0875
4	L	R	0.0000
5	K	R	-2.2150
6	L	R	0.0000
7	D	R	-2.0371
8	L	R	0.0000
9	K	R	-2.9205
10	L	R	0.0000
11	D	R	-2.2126
12	L	R	0.5512
1	K	S	-2.6201
2	L	S	0.0000
3	D	S	-3.0174
4	L	S	0.0000
5	K	S	-2.8228
6	L	S	0.0000
7	D	S	-2.2818
8	L	S	0.0000
9	K	S	-2.2393
10	L	S	0.0000
11	D	S	-1.4873
12	L	S	1.2684
1	K	T	-2.3144
2	L	T	0.0000
3	D	T	-2.4848
4	L	T	0.0000
5	K	T	-3.3065
6	L	T	0.0000
7	D	T	-3.7158
8	L	T	0.0000
9	K	T	-3.9700
10	L	T	0.0000
11	D	T	-2.9940
12	L	T	0.0519