Project name: A?42

Chain sequence(s)	A: DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA; C: DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA; B: DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA; E: DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA; D: DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA; G: DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA; F: DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA; I: DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA; H: DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA; K: GYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA; J: DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA; L: GYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
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                                        (00:00:00)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:09:39)
[INFO]       Main:     Simulation completed successfully.                                          (00:09:44)

• Minimal score value: -3.2285
• Maximal score value: 3.0594
• Average score: -0.733
• Total score value: -357.7103

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	-1.9992
2	A	A	-1.3781
3	E	A	-2.0736
4	F	A	-0.5846
5	R	A	-2.5908
6	H	A	-2.5412
7	D	A	-2.6633
8	S	A	-1.7406
9	G	A	-1.1192
10	Y	A	0.0035
11	E	A	-1.2347
12	V	A	-0.2080
13	H	A	-1.4023
14	H	A	-1.2181
15	Q	A	-2.1742
16	K	A	-1.5548
17	L	A	0.6623
18	V	A	1.0572
19	F	A	1.8512
20	F	A	2.0607
21	A	A	-0.2505
22	E	A	-2.3230
23	D	A	-3.2285
24	V	A	0.0000
25	G	A	-1.8934
26	S	A	-1.6297
27	N	A	-1.2894
28	K	A	-1.5390
29	G	A	0.0000
30	A	A	0.0000
31	I	A	0.2685
32	I	A	0.0000
33	G	A	0.0000
34	L	A	0.6698
35	M	A	0.0000
36	V	A	0.8858
37	G	A	0.0000
38	G	A	0.0000
39	V	A	0.4390
40	V	A	0.4296
41	I	A	0.0000
42	A	A	0.1576
1	D	B	-1.9668
2	A	B	-1.4391
3	E	B	-2.0429
4	F	B	-0.6250
5	R	B	-2.6276
6	H	B	-2.5417
7	D	B	-2.6207
8	S	B	-1.7553
9	G	B	-0.9251
10	Y	B	0.2924
11	E	B	-0.6938
12	V	B	0.8802
13	H	B	-0.8946
14	H	B	-2.1919
15	Q	B	-2.0543
16	K	B	-0.9861
17	L	B	0.9986
18	V	B	2.7908
19	F	B	3.0594
20	F	B	2.5742
21	A	B	0.5086
22	E	B	-1.5517
23	D	B	-2.1738
24	V	B	-0.7797
25	G	B	-1.3347
26	S	B	-1.3277
27	N	B	-1.8706
28	K	B	-1.5857
29	G	B	-0.7404
30	A	B	-0.2973
31	I	B	0.0000
32	I	B	0.5495
33	G	B	0.2406
34	L	B	1.1355
35	M	B	0.0000
36	V	B	0.0000
37	G	B	0.0000
38	G	B	0.6549
39	V	B	0.0000
40	V	B	0.0000
41	I	B	0.0000
42	A	B	0.0000
1	D	C	-1.9688
2	A	C	-1.3753
3	E	C	-1.9824
4	F	C	-0.5723
5	R	C	-2.5287
6	H	C	-2.5011
7	D	C	-2.5968
8	S	C	-1.7452
9	G	C	-0.8107
10	Y	C	0.4309
11	E	C	-0.7156
12	V	C	0.5117
13	H	C	-0.8903
14	H	C	-1.5051
15	Q	C	-1.7205
16	K	C	-0.8434
17	L	C	0.4083
18	V	C	0.0000
19	F	C	1.2114
20	F	C	0.0000
21	A	C	0.0000
22	E	C	-2.0919
23	D	C	-2.6246
24	V	C	-1.2124
25	G	C	-1.0876
26	S	C	-0.7997
27	N	C	-0.1863
28	K	C	-0.8668
29	G	C	0.0000
30	A	C	0.0000
31	I	C	0.0000
32	I	C	0.5321
33	G	C	0.0000
34	L	C	0.7787
35	M	C	0.0000
36	V	C	0.0000
37	G	C	0.0000
38	G	C	0.0000
39	V	C	0.5034
40	V	C	0.1013
41	I	C	0.0000
42	A	C	0.1510
1	D	D	-2.0165
2	A	D	-1.4059
3	E	D	-2.0840
4	F	D	-0.5913
5	R	D	-2.5999
6	H	D	-2.5387
7	D	D	-2.6833
8	S	D	-1.7481
9	G	D	-1.0012
10	Y	D	0.2513
11	E	D	-0.9187
12	V	D	0.2742
13	H	D	-1.4341
14	H	D	-2.3460
15	Q	D	-2.3242
16	K	D	-1.8332
17	L	D	0.0210
18	V	D	0.9670
19	F	D	1.4824
20	F	D	1.4278
21	A	D	0.0000
22	E	D	-2.2520
23	D	D	-2.6992
24	V	D	-1.4658
25	G	D	-1.6402
26	S	D	-1.5312
27	N	D	-1.4816
28	K	D	-1.4429
29	G	D	0.0000
30	A	D	0.0000
31	I	D	0.0000
32	I	D	0.6556
33	G	D	0.0000
34	L	D	0.0000
35	M	D	0.8347
36	V	D	0.0000
37	G	D	0.0000
38	G	D	0.0000
39	V	D	0.5418
40	V	D	0.0000
41	I	D	0.4472
42	A	D	0.3074
1	D	E	-2.0227
2	A	E	-1.4185
3	E	E	-2.0920
4	F	E	-0.5960
5	R	E	-2.5693
6	H	E	-2.5346
7	D	E	-2.7761
8	S	E	-2.4897
9	G	E	-1.5021
10	Y	E	-0.5213
11	E	E	-1.1497
12	V	E	-0.1683
13	H	E	-1.8272
14	H	E	-1.8581
15	Q	E	-2.3517
16	K	E	-2.1463
17	L	E	-0.6153
18	V	E	0.1534
19	F	E	0.9935
20	F	E	1.4069
21	A	E	-0.4929
22	E	E	-2.0075
23	D	E	-2.5532
24	V	E	-1.7399
25	G	E	-1.8567
26	S	E	-1.7526
27	N	E	-1.8016
28	K	E	-1.3136
29	G	E	0.0000
30	A	E	-0.3566
31	I	E	0.1800
32	I	E	0.0000
33	G	E	0.0000
34	L	E	1.0578
35	M	E	0.0000
36	V	E	0.0000
37	G	E	0.0000
38	G	E	0.5428
39	V	E	0.0000
40	V	E	0.3878
41	I	E	0.6174
42	A	E	-0.0029
1	D	F	-2.0310
2	A	F	-1.3469
3	E	F	-2.1086
4	F	F	-0.5622
5	R	F	-2.6104
6	H	F	-2.5323
7	D	F	-2.6623
8	S	F	-2.0715
9	G	F	-1.2629
10	Y	F	0.0025
11	E	F	-0.7088
12	V	F	0.4771
13	H	F	-1.3967
14	H	F	-2.0432
15	Q	F	-2.6974
16	K	F	-2.4029
17	L	F	-1.0018
18	V	F	-0.3568
19	F	F	0.0000
20	F	F	0.1927
21	A	F	0.0000
22	E	F	-2.5458
23	D	F	-2.7728
24	V	F	-1.6636
25	G	F	-1.4768
26	S	F	-0.6851
27	N	F	-0.4719
28	K	F	-0.8809
29	G	F	0.0000
30	A	F	0.0000
31	I	F	0.0000
32	I	F	0.0000
33	G	F	0.0000
34	L	F	0.8105
35	M	F	0.0000
36	V	F	0.0000
37	G	F	0.0000
38	G	F	0.0000
39	V	F	0.2523
40	V	F	0.0000
41	I	F	-0.1773
42	A	F	-0.8622
1	D	G	-1.9594
2	A	G	-1.3960
3	E	G	-1.9820
4	F	G	-0.5558
5	R	G	-2.5019
6	H	G	-2.4763
7	D	G	-2.6778
8	S	G	-2.1917
9	G	G	-1.2941
10	Y	G	-0.3024
11	E	G	-1.0728
12	V	G	0.0526
13	H	G	-1.4518
14	H	G	-1.9102
15	Q	G	-2.0909
16	K	G	-1.7422
17	L	G	-0.4956
18	V	G	0.0000
19	F	G	0.0000
20	F	G	0.1019
21	A	G	0.0000
22	E	G	-2.3952
23	D	G	-2.8876
24	V	G	-1.8139
25	G	G	-1.5844
26	S	G	-1.1402
27	N	G	-0.6711
28	K	G	-1.0480
29	G	G	0.0000
30	A	G	0.0000
31	I	G	0.0000
32	I	G	0.0000
33	G	G	0.0000
34	L	G	0.6923
35	M	G	0.0000
36	V	G	0.0000
37	G	G	0.0000
38	G	G	0.0000
39	V	G	0.4818
40	V	G	0.3118
41	I	G	0.5822
42	A	G	0.1734
1	D	H	-1.9906
2	A	H	-1.4140
3	E	H	-2.0305
4	F	H	-0.5925
5	R	H	-2.5073
6	H	H	-2.4736
7	D	H	-2.7074
8	S	H	-2.3254
9	G	H	-1.5963
10	Y	H	-0.7281
11	E	H	-1.3602
12	V	H	-0.2968
13	H	H	-1.6303
14	H	H	-2.0758
15	Q	H	-2.6002
16	K	H	-1.8648
17	L	H	-0.6830
18	V	H	0.0000
19	F	H	0.7781
20	F	H	0.1777
21	A	H	0.0000
22	E	H	-2.0020
23	D	H	-2.6543
24	V	H	-1.5570
25	G	H	-1.4810
26	S	H	-0.9461
27	N	H	-0.6017
28	K	H	-0.9557
29	G	H	0.0000
30	A	H	0.0000
31	I	H	0.0000
32	I	H	0.0000
33	G	H	0.0000
34	L	H	0.6902
35	M	H	0.0000
36	V	H	0.0000
37	G	H	0.0000
38	G	H	0.0000
39	V	H	0.0000
40	V	H	0.0000
41	I	H	-0.1488
42	A	H	-0.1326
1	D	I	-2.0298
2	A	I	-1.3999
3	E	I	-2.0619
4	F	I	-0.5285
5	R	I	-2.5576
6	H	I	-2.5033
7	D	I	-3.1514
8	S	I	-2.0648
9	G	I	-1.5771
10	Y	I	-0.4780
11	E	I	-1.5088
12	V	I	-0.2508
13	H	I	-1.5763
14	H	I	-2.1287
15	Q	I	-2.4504
16	K	I	-1.6472
17	L	I	0.2862
18	V	I	1.1446
19	F	I	1.5310
20	F	I	1.5899
21	A	I	0.0000
22	E	I	-2.5761
23	D	I	-3.1358
24	V	I	-1.8701
25	G	I	-1.8802
26	S	I	-1.8410
27	N	I	-1.6981
28	K	I	-2.1372
29	G	I	0.0000
30	A	I	0.0000
31	I	I	0.0000
32	I	I	0.5249
33	G	I	0.0000
34	L	I	0.7547
35	M	I	0.0000
36	V	I	0.0000
37	G	I	0.0000
38	G	I	0.0000
39	V	I	0.0000
40	V	I	0.0000
41	I	I	0.0540
42	A	I	-0.2478
1	D	J	-2.0239
2	A	J	-1.3994
3	E	J	-2.2929
4	F	J	-0.2275
5	R	J	-2.1904
6	H	J	-1.6984
7	D	J	-0.6911
8	S	J	-0.5395
9	G	J	-0.3071
10	Y	J	-0.0985
11	E	J	-0.9781
12	V	J	0.2408
13	H	J	-1.4777
14	H	J	-1.9791
15	Q	J	-2.6703
16	K	J	-2.3960
17	L	J	0.0000
18	V	J	0.1736
19	F	J	1.0935
20	F	J	1.1030
21	A	J	0.0000
22	E	J	-1.7840
23	D	J	-2.5202
24	V	J	-1.5112
25	G	J	-1.3843
26	S	J	-0.7818
27	N	J	-0.5671
28	K	J	-0.8196
29	G	J	0.0000
30	A	J	0.0000
31	I	J	0.0000
32	I	J	0.0000
33	G	J	0.0000
34	L	J	0.6219
35	M	J	0.0000
36	V	J	0.0000
37	G	J	0.0000
38	G	J	0.1317
39	V	J	-0.2697
40	V	J	0.0000
41	I	J	-0.4005
42	A	J	-0.5905
1	G	K	-0.4504
2	Y	K	0.2012
3	E	K	-1.0597
4	V	K	-0.0879
5	H	K	-1.4085
6	H	K	-2.1183
7	Q	K	-2.4786
8	K	K	-2.7046
9	L	K	-1.0021
10	V	K	-0.3011
11	F	K	0.9723
12	F	K	1.7108
13	A	K	-0.1019
14	E	K	-2.1356
15	D	K	-2.9283
16	V	K	0.0000
17	G	K	0.0000
18	S	K	-1.8501
19	N	K	-2.2632
20	K	K	-2.8055
21	G	K	-1.5755
22	A	K	0.0000
23	I	K	-0.4961
24	I	K	0.0000
25	G	K	0.2758
26	L	K	0.2914
27	M	K	0.0000
28	V	K	0.0000
29	G	K	0.0000
30	G	K	0.5331
31	V	K	0.5169
32	V	K	0.3014
33	I	K	1.1983
34	A	K	0.7148
1	G	L	-0.1387
2	Y	L	0.6320
3	E	L	-0.8200
4	V	L	0.3297
5	H	L	-1.2465
6	H	L	-1.8916
7	Q	L	-2.2449
8	K	L	-1.7089
9	L	L	-0.1555
10	V	L	0.8419
11	F	L	1.1690
12	F	L	1.3111
13	A	L	0.0000
14	E	L	-2.3545
15	D	L	-3.1648
16	V	L	-2.1478
17	G	L	-1.9219
18	S	L	-1.8648
19	N	L	-1.8528
20	K	L	-2.2272
21	G	L	0.0000
22	A	L	0.0000
23	I	L	0.0000
24	I	L	0.0000
25	G	L	0.0000
26	L	L	0.4599
27	M	L	0.0000
28	V	L	0.0000
29	G	L	0.0000
30	G	L	0.0000
31	V	L	0.4358
32	V	L	0.0904
33	I	L	-0.0431
34	A	L	-0.4497