Project name: A?42_20

Chain sequence(s)	A: DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA; C: DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA; B: DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA; E: DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA; D: DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA; G: DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA; F: DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA; I: DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA; H: DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA; K: DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA; J: DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA; M: DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA; L: DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA; O: DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA; N: DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA; Q: DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA; P: DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA; S: DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA; R: DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA; T: DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:02)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:29:32)
[INFO]       Main:     Simulation completed successfully.                                          (00:29:50)

• Minimal score value: -2.8472
• Maximal score value: 2.5426
• Average score: -0.6099
• Total score value: -512.3159

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	-2.0016
2	A	A	-1.3629
3	E	A	-1.9838
4	F	A	-0.5697
5	R	A	-2.4769
6	H	A	-2.4845
7	D	A	-2.7081
8	S	A	-2.2065
9	G	A	-1.5893
10	Y	A	-0.6764
11	E	A	-1.0974
12	V	A	0.3335
13	H	A	-1.0824
14	H	A	-1.4660
15	Q	A	-0.8251
16	K	A	0.0000
17	L	A	1.0447
18	V	A	0.5250
19	F	A	0.7214
20	F	A	0.4034
21	A	A	-0.5958
22	E	A	-1.9588
23	D	A	-1.6816
24	V	A	-0.9366
25	G	A	-1.5170
26	S	A	-1.5369
27	N	A	0.0000
28	K	A	-1.3094
29	G	A	-0.3348
30	A	A	0.0000
31	I	A	0.0000
32	I	A	1.8321
33	G	A	0.0000
34	L	A	0.0000
35	M	A	1.9167
36	V	A	2.5426
37	G	A	0.0000
38	G	A	0.0000
39	V	A	0.0000
40	V	A	1.0976
41	I	A	1.0791
42	A	A	1.2401
1	D	B	-1.9886
2	A	B	-1.3638
3	E	B	-1.9956
4	F	B	-0.5612
5	R	B	-2.4825
6	H	B	-2.4798
7	D	B	-2.6018
8	S	B	-1.7147
9	G	B	-1.0969
10	Y	B	0.2217
11	E	B	-1.4170
12	V	B	-0.8606
13	H	B	-1.4990
14	H	B	-1.3886
15	Q	B	-0.7209
16	K	B	0.1597
17	L	B	0.8405
18	V	B	1.1678
19	F	B	0.0000
20	F	B	1.4107
21	A	B	-0.6496
22	E	B	-1.7374
23	D	B	-1.0951
24	V	B	0.0000
25	G	B	-1.3951
26	S	B	-1.2724
27	N	B	0.0000
28	K	B	-0.6053
29	G	B	0.0000
30	A	B	0.0000
31	I	B	0.0000
32	I	B	0.0000
33	G	B	0.0000
34	L	B	0.0000
35	M	B	0.0000
36	V	B	0.8347
37	G	B	0.7576
38	G	B	1.1288
39	V	B	0.0000
40	V	B	0.0000
41	I	B	0.0000
42	A	B	0.0000
1	D	C	-2.0022
2	A	C	-1.3718
3	E	C	-1.9892
4	F	C	-0.5491
5	R	C	-2.4431
6	H	C	-2.4683
7	D	C	-2.7081
8	S	C	-2.0968
9	G	C	-1.5061
10	Y	C	-0.7622
11	E	C	-1.7269
12	V	C	-0.9038
13	H	C	-1.6254
14	H	C	-2.2615
15	Q	C	-1.9069
16	K	C	-0.4752
17	L	C	0.0000
18	V	C	1.5107
19	F	C	0.0000
20	F	C	0.9565
21	A	C	0.0000
22	E	C	-1.8252
23	D	C	-1.3545
24	V	C	0.0000
25	G	C	-1.3886
26	S	C	-1.3693
27	N	C	0.0000
28	K	C	-0.8263
29	G	C	-0.4488
30	A	C	0.0000
31	I	C	0.0000
32	I	C	0.4344
33	G	C	0.0000
34	L	C	0.0000
35	M	C	0.0000
36	V	C	1.0016
37	G	C	0.0000
38	G	C	0.7532
39	V	C	0.0000
40	V	C	0.5869
41	I	C	0.0000
42	A	C	0.2139
1	D	D	-2.0115
2	A	D	-1.3584
3	E	D	-1.9825
4	F	D	-0.5225
5	R	D	-2.4199
6	H	D	-2.4565
7	D	D	-2.6704
8	S	D	-1.8214
9	G	D	-1.2636
10	Y	D	-0.5076
11	E	D	-1.2296
12	V	D	0.0146
13	H	D	-1.2063
14	H	D	-2.1590
15	Q	D	-2.4548
16	K	D	-1.5246
17	L	D	0.0000
18	V	D	0.8772
19	F	D	0.0000
20	F	D	0.3826
21	A	D	-0.6452
22	E	D	-1.9194
23	D	D	-1.5829
24	V	D	0.0000
25	G	D	-1.5426
26	S	D	-1.4014
27	N	D	0.0000
28	K	D	-0.9872
29	G	D	-0.4764
30	A	D	0.0000
31	I	D	0.0000
32	I	D	0.7094
33	G	D	0.0000
34	L	D	0.0000
35	M	D	0.0000
36	V	D	1.2707
37	G	D	0.0000
38	G	D	0.7279
39	V	D	0.0000
40	V	D	0.5448
41	I	D	0.0000
42	A	D	0.0000
1	D	E	-1.9919
2	A	E	-1.3700
3	E	E	-1.9587
4	F	E	-0.5191
5	R	E	-2.4092
6	H	E	-2.4552
7	D	E	-2.6511
8	S	E	-1.7854
9	G	E	-1.3190
10	Y	E	-0.4219
11	E	E	-1.7374
12	V	E	-1.4609
13	H	E	-2.2503
14	H	E	-2.8472
15	Q	E	-2.5572
16	K	E	-2.1453
17	L	E	0.0000
18	V	E	0.4531
19	F	E	0.0000
20	F	E	0.9163
21	A	E	0.0000
22	E	E	-1.9069
23	D	E	0.0000
24	V	E	0.0000
25	G	E	-1.3361
26	S	E	-1.4776
27	N	E	0.0000
28	K	E	-0.9480
29	G	E	0.0000
30	A	E	0.0000
31	I	E	0.0000
32	I	E	0.6768
33	G	E	0.0000
34	L	E	0.0000
35	M	E	0.0000
36	V	E	1.1163
37	G	E	0.0000
38	G	E	0.4743
39	V	E	0.0000
40	V	E	0.5825
41	I	E	0.0000
42	A	E	0.0000
1	D	F	-1.9977
2	A	F	-1.3721
3	E	F	-1.9745
4	F	F	-0.5260
5	R	F	-2.4353
6	H	F	-2.4724
7	D	F	-2.6045
8	S	F	-1.6485
9	G	F	-1.0395
10	Y	F	-0.3229
11	E	F	-1.7292
12	V	F	-1.4156
13	H	F	-1.7813
14	H	F	-1.9415
15	Q	F	-1.7455
16	K	F	0.0000
17	L	F	0.3636
18	V	F	0.4802
19	F	F	0.0000
20	F	F	0.4308
21	A	F	-0.8517
22	E	F	-2.1069
23	D	F	-1.3270
24	V	F	0.0000
25	G	F	-1.6718
26	S	F	-1.6168
27	N	F	0.0000
28	K	F	-1.3039
29	G	F	0.0000
30	A	F	0.0000
31	I	F	0.0000
32	I	F	0.4557
33	G	F	0.0000
34	L	F	0.0000
35	M	F	0.0000
36	V	F	0.8604
37	G	F	0.4929
38	G	F	0.2041
39	V	F	0.0000
40	V	F	0.6710
41	I	F	0.0000
42	A	F	0.0000
1	D	G	-2.0024
2	A	G	-1.3810
3	E	G	-1.9695
4	F	G	-0.5250
5	R	G	-2.4214
6	H	G	-2.4519
7	D	G	-2.6059
8	S	G	-1.6246
9	G	G	-1.0233
10	Y	G	-0.2191
11	E	G	-1.4820
12	V	G	-1.3370
13	H	G	-1.6884
14	H	G	-1.6224
15	Q	G	-1.1311
16	K	G	-0.2406
17	L	G	0.0000
18	V	G	2.3672
19	F	G	1.8122
20	F	G	1.9485
21	A	G	-0.3401
22	E	G	-1.8272
23	D	G	-1.4612
24	V	G	0.0000
25	G	G	-1.5499
26	S	G	-1.3756
27	N	G	0.0000
28	K	G	-1.0838
29	G	G	-0.4971
30	A	G	0.0000
31	I	G	0.0000
32	I	G	0.5175
33	G	G	0.0000
34	L	G	0.0000
35	M	G	0.0000
36	V	G	0.8707
37	G	G	0.0000
38	G	G	0.2116
39	V	G	0.0000
40	V	G	1.0125
41	I	G	0.0000
42	A	G	0.5996
1	D	H	-1.9984
2	A	H	-1.3691
3	E	H	-1.9560
4	F	H	-0.5135
5	R	H	-2.4229
6	H	H	-2.4538
7	D	H	-2.6677
8	S	H	-1.7523
9	G	H	-1.2621
10	Y	H	-0.3697
11	E	H	-1.5402
12	V	H	-1.6537
13	H	H	-2.3712
14	H	H	-2.2627
15	Q	H	-2.5215
16	K	H	-1.7848
17	L	H	-0.3102
18	V	H	0.4546
19	F	H	0.0000
20	F	H	0.4914
21	A	H	-0.6601
22	E	H	-2.1318
23	D	H	-1.4237
24	V	H	0.0000
25	G	H	-1.3248
26	S	H	-1.3609
27	N	H	0.0000
28	K	H	-0.8350
29	G	H	-0.5146
30	A	H	0.0000
31	I	H	0.0000
32	I	H	0.3252
33	G	H	0.0000
34	L	H	0.0000
35	M	H	0.0000
36	V	H	0.8316
37	G	H	0.0000
38	G	H	0.2502
39	V	H	0.0000
40	V	H	0.6886
41	I	H	0.0000
42	A	H	0.0000
1	D	I	-1.9734
2	A	I	-1.3564
3	E	I	-1.9374
4	F	I	-0.5303
5	R	I	-2.4687
6	H	I	-2.4818
7	D	I	-2.6289
8	S	I	-1.6493
9	G	I	-0.9610
10	Y	I	-0.0758
11	E	I	-1.1048
12	V	I	-0.3402
13	H	I	-1.2815
14	H	I	-2.1212
15	Q	I	-1.5521
16	K	I	-1.1899
17	L	I	0.1558
18	V	I	0.9828
19	F	I	0.9352
20	F	I	0.9420
21	A	I	-0.7379
22	E	I	-1.9237
23	D	I	-1.7618
24	V	I	0.0000
25	G	I	-1.5805
26	S	I	-1.5892
27	N	I	0.0000
28	K	I	-1.1746
29	G	I	-0.6522
30	A	I	0.0000
31	I	I	0.0000
32	I	I	0.3817
33	G	I	0.0000
34	L	I	0.0000
35	M	I	0.0000
36	V	I	0.8893
37	G	I	0.0000
38	G	I	0.2973
39	V	I	0.0000
40	V	I	0.8067
41	I	I	0.0000
42	A	I	0.3542
1	D	J	-2.0147
2	A	J	-1.3962
3	E	J	-1.9869
4	F	J	-0.5086
5	R	J	-2.4245
6	H	J	-2.4550
7	D	J	-2.6939
8	S	J	-2.0382
9	G	J	-1.3666
10	Y	J	-0.7598
11	E	J	-1.4962
12	V	J	-0.5741
13	H	J	-1.3179
14	H	J	-1.7353
15	Q	J	-2.4497
16	K	J	-1.2419
17	L	J	0.0000
18	V	J	0.5796
19	F	J	0.0000
20	F	J	0.4198
21	A	J	-0.9353
22	E	J	-1.9749
23	D	J	-1.6781
24	V	J	0.0000
25	G	J	-1.5197
26	S	J	-1.1532
27	N	J	0.0000
28	K	J	-1.1255
29	G	J	-0.6646
30	A	J	0.0000
31	I	J	0.0000
32	I	J	0.4525
33	G	J	0.0000
34	L	J	0.0000
35	M	J	0.0000
36	V	J	1.0169
37	G	J	0.0000
38	G	J	0.3535
39	V	J	0.0000
40	V	J	0.7854
41	I	J	0.0000
42	A	J	0.0000
1	D	K	-2.0124
2	A	K	-1.3824
3	E	K	-1.9842
4	F	K	-0.5373
5	R	K	-2.4167
6	H	K	-2.4572
7	D	K	-2.7227
8	S	K	-2.1923
9	G	K	-1.7249
10	Y	K	-0.9229
11	E	K	-1.4765
12	V	K	0.1365
13	H	K	-1.0740
14	H	K	-2.0673
15	Q	K	-2.2969
16	K	K	-2.1560
17	L	K	0.0000
18	V	K	0.1522
19	F	K	0.3866
20	F	K	0.1541
21	A	K	-0.9121
22	E	K	-2.0780
23	D	K	-1.5872
24	V	K	0.0000
25	G	K	-1.4995
26	S	K	-1.0575
27	N	K	0.0000
28	K	K	-1.2271
29	G	K	-0.5423
30	A	K	0.0000
31	I	K	0.0000
32	I	K	0.4643
33	G	K	0.0000
34	L	K	0.0000
35	M	K	0.0000
36	V	K	0.9112
37	G	K	0.0000
38	G	K	0.3128
39	V	K	0.0000
40	V	K	0.7718
41	I	K	0.0000
42	A	K	-0.2488
1	D	L	-2.0203
2	A	L	-1.4218
3	E	L	-1.9947
4	F	L	-0.5639
5	R	L	-2.4299
6	H	L	-2.4562
7	D	L	-2.6011
8	S	L	-1.6845
9	G	L	-0.9629
10	Y	L	0.2357
11	E	L	-0.9329
12	V	L	0.0937
13	H	L	-1.4076
14	H	L	-2.1140
15	Q	L	-1.9969
16	K	L	-1.8848
17	L	L	0.4131
18	V	L	1.0818
19	F	L	0.9347
20	F	L	0.7585
21	A	L	-0.5424
22	E	L	-2.4487
23	D	L	-1.7491
24	V	L	0.0000
25	G	L	-1.5045
26	S	L	-1.0914
27	N	L	0.0000
28	K	L	0.0000
29	G	L	0.0000
30	A	L	0.0000
31	I	L	0.0000
32	I	L	0.0000
33	G	L	0.0000
34	L	L	0.0000
35	M	L	0.0000
36	V	L	0.7582
37	G	L	0.6700
38	G	L	0.7559
39	V	L	1.0728
40	V	L	0.9084
41	I	L	1.1933
42	A	L	0.9624
1	D	M	-2.0270
2	A	M	-1.4248
3	E	M	-1.9934
4	F	M	-0.5609
5	R	M	-2.4029
6	H	M	-2.4538
7	D	M	-2.6450
8	S	M	-1.8095
9	G	M	-1.3816
10	Y	M	-0.4117
11	E	M	-1.5229
12	V	M	-0.3354
13	H	M	-1.3154
14	H	M	-1.9140
15	Q	M	-1.9389
16	K	M	-1.3808
17	L	M	1.1012
18	V	M	1.3813
19	F	M	1.7509
20	F	M	1.6275
21	A	M	-0.4292
22	E	M	-1.6790
23	D	M	-0.7878
24	V	M	-0.8788
25	G	M	-1.4314
26	S	M	-1.1068
27	N	M	0.0000
28	K	M	-1.0903
29	G	M	-0.5909
30	A	M	0.0000
31	I	M	0.0000
32	I	M	0.5433
33	G	M	0.0000
34	L	M	0.0000
35	M	M	0.0000
36	V	M	1.0037
37	G	M	0.5033
38	G	M	0.5596
39	V	M	1.0772
40	V	M	1.3728
41	I	M	0.0000
42	A	M	0.0000
1	D	N	-2.0021
2	A	N	-1.4059
3	E	N	-1.9722
4	F	N	-0.5671
5	R	N	-2.5427
6	H	N	-2.5032
7	D	N	-2.6592
8	S	N	-1.7802
9	G	N	-1.0876
10	Y	N	-0.0004
11	E	N	-1.1079
12	V	N	0.1207
13	H	N	-1.3012
14	H	N	-1.5645
15	Q	N	-1.1192
16	K	N	-0.0470
17	L	N	0.4845
18	V	N	1.0534
19	F	N	1.1369
20	F	N	1.3892
21	A	N	-0.5627
22	E	N	-1.6627
23	D	N	-1.0469
24	V	N	0.0000
25	G	N	-1.6009
26	S	N	-1.7489
27	N	N	0.0000
28	K	N	-1.9932
29	G	N	-0.9564
30	A	N	0.0000
31	I	N	0.0000
32	I	N	0.5430
33	G	N	0.0000
34	L	N	0.0000
35	M	N	0.0000
36	V	N	1.2179
37	G	N	0.8084
38	G	N	0.4436
39	V	N	0.0000
40	V	N	0.9350
41	I	N	0.0000
42	A	N	0.4655
1	D	O	-1.9897
2	A	O	-1.3787
3	E	O	-1.9780
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39	V	P	0.0000
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37	G	R	0.6980
38	G	R	0.4202
39	V	R	1.3827
40	V	R	2.2832
41	I	R	2.1073
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2	A	S	-1.4270
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37	G	S	1.2330
38	G	S	0.9298
39	V	S	0.0000
40	V	S	1.3575
41	I	S	0.0000
42	A	S	0.2981
1	D	T	-1.9865
2	A	T	-1.3715
3	E	T	-1.9897
4	F	T	-0.5579
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11	E	T	-1.0850
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13	H	T	-1.1943
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17	L	T	1.7082
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24	V	T	-1.2967
25	G	T	-1.8120
26	S	T	-2.2596
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31	I	T	0.0000
32	I	T	1.0049
33	G	T	0.9517
34	L	T	1.2806
35	M	T	0.0000
36	V	T	2.1094
37	G	T	1.1322
38	G	T	1.0523
39	V	T	1.8558
40	V	T	1.8195
41	I	T	1.7634
42	A	T	1.3804