Project name: Acidic peptide_20

Chain sequence(s)	A: EDEDEDEDEDED; C: EDEDEDEDEDED; B: EDEDEDEDEDED; E: EDEDEDEDEDED; D: EDEDEDEDEDED; G: EDEDEDEDEDED; F: EDEDEDEDEDED; I: EDEDEDEDEDED; H: EDEDEDEDEDED; K: EDEDEDEDEDED; J: EDEDEDEDEDED; M: EDEDEDEDEDED; L: EDEDEDEDEDED; O: EDEDEDEDEDED; N: EDEDEDEDEDED; Q: EDEDEDEDEDED; P: EDEDEDEDEDED; S: EDEDEDEDEDED; R: EDEDEDEDEDED; T: EDEDEDEDEDED
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                                          (00:12:12)
[INFO]       Main:     Simulation completed successfully.                                          (00:12:17)

• Minimal score value: -6.9902
• Maximal score value: 0.0
• Average score: -5.0601
• Total score value: -1214.4329

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	E	A	-4.6646
2	D	A	-5.3717
3	E	A	-4.8441
4	D	A	-5.3806
5	E	A	-4.9466
6	D	A	-5.5647
7	E	A	-4.7295
8	D	A	-4.4644
9	E	A	-3.7996
10	D	A	-3.8827
11	E	A	-3.9527
12	D	A	-3.2249
1	E	B	-3.9260
2	D	B	-5.3022
3	E	B	-6.0711
4	D	B	-6.1400
5	E	B	-5.4772
6	D	B	-5.1022
7	E	B	-4.9127
8	D	B	-3.8992
9	E	B	-5.3748
10	D	B	-5.4649
11	E	B	-4.4497
12	D	B	-2.6651
1	E	C	-4.2791
2	D	C	-4.5396
3	E	C	-5.4128
4	D	C	-5.5114
5	E	C	-5.9477
6	D	C	-4.9628
7	E	C	-5.0726
8	D	C	-5.6017
9	E	C	-5.0372
10	D	C	-4.8218
11	E	C	-3.7758
12	D	C	-2.8987
1	E	D	-5.6213
2	D	D	-5.9905
3	E	D	-6.0689
4	D	D	-5.2876
5	E	D	-4.9051
6	D	D	-4.3712
7	E	D	-4.9594
8	D	D	-5.6002
9	E	D	-6.6596
10	D	D	-5.9776
11	E	D	-6.7239
12	D	D	-5.3519
1	E	E	-4.8455
2	D	E	-5.6954
3	E	E	-6.0575
4	D	E	-6.0182
5	E	E	-5.7121
6	D	E	-5.4302
7	E	E	-5.8554
8	D	E	-5.2192
9	E	E	-5.7712
10	D	E	-6.1054
11	E	E	-5.8291
12	D	E	-5.1588
1	E	F	-4.6084
2	D	F	-5.5267
3	E	F	-6.1026
4	D	F	-5.7593
5	E	F	-4.9971
6	D	F	-4.7730
7	E	F	-5.1199
8	D	F	-4.9227
9	E	F	-4.8437
10	D	F	-4.7137
11	E	F	-3.6278
12	D	F	-3.0334
1	E	G	-5.9405
2	D	G	-6.5139
3	E	G	-5.6660
4	D	G	-6.4964
5	E	G	-5.1920
6	D	G	-4.6457
7	E	G	-4.7457
8	D	G	-4.2423
9	E	G	-4.4278
10	D	G	-4.3735
11	E	G	-3.6987
12	D	G	-2.8351
1	E	H	-3.0364
2	D	H	-3.9633
3	E	H	-4.0980
4	D	H	-4.3773
5	E	H	-4.3785
6	D	H	-4.4484
7	E	H	-4.3890
8	D	H	-4.8954
9	E	H	-4.9105
10	D	H	-5.7284
11	E	H	-4.6231
12	D	H	-4.4685
1	E	I	-4.1824
2	D	I	-5.0464
3	E	I	-5.6616
4	D	I	-5.7774
5	E	I	-5.3687
6	D	I	-5.3284
7	E	I	-4.5188
8	D	I	-4.5809
9	E	I	-4.2963
10	D	I	-4.6452
11	E	I	-4.0174
12	D	I	-2.8431
1	E	J	-4.6309
2	D	J	-5.3486
3	E	J	-5.4187
4	D	J	-4.5932
5	E	J	-5.5188
6	D	J	-5.8675
7	E	J	-6.9707
8	D	J	-6.6783
9	E	J	-6.7425
10	D	J	-6.4436
11	E	J	-5.1111
12	D	J	-4.2887
1	E	K	-5.7942
2	D	K	-6.3119
3	E	K	-5.5597
4	D	K	-5.8772
5	E	K	-5.2097
6	D	K	-5.9059
7	E	K	-5.1384
8	D	K	0.0000
9	E	K	-4.8263
10	D	K	-4.9895
11	E	K	-4.9871
12	D	K	-4.3804
1	E	L	-5.2846
2	D	L	-5.6888
3	E	L	-5.5692
4	D	L	-5.1779
5	E	L	-6.0294
6	D	L	-6.0585
7	E	L	-5.4049
8	D	L	-4.5576
9	E	L	-3.9528
10	D	L	-4.7130
11	E	L	-4.9157
12	D	L	-4.9315
1	E	M	-4.1479
2	D	M	-4.7428
3	E	M	-4.6505
4	D	M	-4.5983
5	E	M	-4.5753
6	D	M	-4.7494
7	E	M	-4.8562
8	D	M	-6.1467
9	E	M	-5.7086
10	D	M	-6.9902
11	E	M	-5.5732
12	D	M	-4.8837
1	E	N	-5.9005
2	D	N	-5.7229
3	E	N	-5.2927
4	D	N	-4.4458
5	E	N	-3.6769
6	D	N	-3.6381
7	E	N	-3.6344
8	D	N	-3.9923
9	E	N	-5.5675
10	D	N	-5.5439
11	E	N	-6.6545
12	D	N	-4.9389
1	E	O	-5.3800
2	D	O	-4.7308
3	E	O	-5.3145
4	D	O	-5.5767
5	E	O	-5.5675
6	D	O	-4.7965
7	E	O	-4.8442
8	D	O	-5.3224
9	E	O	-5.7056
10	D	O	0.0000
11	E	O	-5.0179
12	D	O	-5.3303
1	E	P	-6.7009
2	D	P	-6.1025
3	E	P	-5.9107
4	D	P	-5.0773
5	E	P	-5.6440
6	D	P	-5.0358
7	E	P	-4.1501
8	D	P	-3.6882
9	E	P	-3.8323
10	D	P	-3.8317
11	E	P	-3.5689
12	D	P	-2.7831
1	E	Q	-4.6996
2	D	Q	-4.7462
3	E	Q	-4.9258
4	D	Q	-5.1214
5	E	Q	-5.8642
6	D	Q	-6.0488
7	E	Q	-6.1177
8	D	Q	-6.1937
9	E	Q	-4.6463
10	D	Q	-4.0845
11	E	Q	-4.0337
12	D	Q	-3.1626
1	E	R	-6.4533
2	D	R	-6.9563
3	E	R	-6.2520
4	D	R	-5.8671
5	E	R	-6.1439
6	D	R	-5.8003
7	E	R	-5.2437
8	D	R	-5.3479
9	E	R	-5.5708
10	D	R	-6.2079
11	E	R	-6.1296
12	D	R	-6.7358
1	E	S	-4.0313
2	D	S	-4.3885
3	E	S	-5.2012
4	D	S	-5.2048
5	E	S	-5.2775
6	D	S	-5.7232
7	E	S	-6.0825
8	D	S	-6.2229
9	E	S	-6.8380
10	D	S	-5.3099
11	E	S	-4.3644
12	D	S	-3.0581
1	E	T	-4.9142
2	D	T	-5.9490
3	E	T	-6.6879
4	D	T	-6.8153
5	E	T	-6.2700
6	D	T	-5.4968
7	E	T	-4.9093
8	D	T	-4.6774
9	E	T	-4.6471
10	D	T	-5.4850
11	E	T	-4.1742
12	D	T	-3.8545