Project name: A?42_12

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; L: DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
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]                                                (00:00:01)
[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                                          (00:18:18)
[INFO]       Main:     Simulation completed successfully.                                          (00:18:26)

• Minimal score value: -3.152
• Maximal score value: 1.2343
• Average score: -0.7489
• Total score value: -377.4412

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	-1.9097
2	A	A	-1.3118
3	E	A	-2.0026
4	F	A	-0.5708
5	R	A	-2.5655
6	H	A	-2.5173
7	D	A	-2.8276
8	S	A	-1.9930
9	G	A	0.0000
10	Y	A	0.0000
11	E	A	-1.4018
12	V	A	-1.1176
13	H	A	-2.1588
14	H	A	-2.2986
15	Q	A	-2.7364
16	K	A	-2.3133
17	L	A	0.0000
18	V	A	-0.5221
19	F	A	0.0000
20	F	A	0.1021
21	A	A	0.0000
22	E	A	-2.4590
23	D	A	0.0000
24	V	A	0.0000
25	G	A	-1.4361
26	S	A	-1.5271
27	N	A	0.0000
28	K	A	-1.7293
29	G	A	0.0000
30	A	A	0.0000
31	I	A	0.0000
32	I	A	0.0962
33	G	A	0.0000
34	L	A	0.0000
35	M	A	0.0000
36	V	A	1.0018
37	G	A	0.0000
38	G	A	0.4470
39	V	A	0.0000
40	V	A	0.6548
41	I	A	0.0000
42	A	A	-0.3494
1	D	B	-1.9117
2	A	B	-1.3239
3	E	B	-1.9671
4	F	B	-0.6907
5	R	B	-2.6303
6	H	B	-2.7990
7	D	B	-3.1438
8	S	B	-2.2983
9	G	B	0.0000
10	Y	B	0.0000
11	E	B	-1.4518
12	V	B	-0.6280
13	H	B	-1.7860
14	H	B	-1.9683
15	Q	B	-2.1570
16	K	B	0.0000
17	L	B	0.0000
18	V	B	0.0000
19	F	B	0.0000
20	F	B	-0.5287
21	A	B	0.0000
22	E	B	-2.1671
23	D	B	-2.0033
24	V	B	0.0000
25	G	B	-1.6849
26	S	B	-1.5944
27	N	B	0.0000
28	K	B	-1.3758
29	G	B	-0.7984
30	A	B	0.0000
31	I	B	0.0000
32	I	B	0.5994
33	G	B	0.0000
34	L	B	0.0000
35	M	B	0.0000
36	V	B	1.2343
37	G	B	0.0000
38	G	B	0.4582
39	V	B	0.0000
40	V	B	0.5997
41	I	B	0.0000
42	A	B	-0.4637
1	D	C	-1.9310
2	A	C	-1.3181
3	E	C	-1.9799
4	F	C	-0.5800
5	R	C	-2.5898
6	H	C	-2.7563
7	D	C	-3.0912
8	S	C	-2.3462
9	G	C	0.0000
10	Y	C	0.0000
11	E	C	-1.0878
12	V	C	-0.2539
13	H	C	-1.5405
14	H	C	-2.0116
15	Q	C	-2.2456
16	K	C	-1.4634
17	L	C	0.0000
18	V	C	0.0000
19	F	C	0.0000
20	F	C	-0.3226
21	A	C	0.0000
22	E	C	-2.5733
23	D	C	0.0000
24	V	C	0.0000
25	G	C	-1.3047
26	S	C	-1.4645
27	N	C	0.0000
28	K	C	-1.1900
29	G	C	-0.5758
30	A	C	0.0000
31	I	C	0.0000
32	I	C	0.5448
33	G	C	0.0000
34	L	C	0.0000
35	M	C	0.0000
36	V	C	1.1671
37	G	C	0.0000
38	G	C	0.5744
39	V	C	0.0000
40	V	C	0.6026
41	I	C	0.0000
42	A	C	-0.2436
1	D	D	-1.9000
2	A	D	-1.3248
3	E	D	-1.9742
4	F	D	-0.7314
5	R	D	-2.6490
6	H	D	-2.7765
7	D	D	-3.1520
8	S	D	-2.0973
9	G	D	0.0000
10	Y	D	0.0000
11	E	D	-1.0677
12	V	D	-0.4648
13	H	D	-1.8999
14	H	D	-2.0728
15	Q	D	-2.1530
16	K	D	-1.6011
17	L	D	0.0000
18	V	D	0.0000
19	F	D	0.0000
20	F	D	0.0640
21	A	D	0.0000
22	E	D	-2.3783
23	D	D	0.0000
24	V	D	0.0000
25	G	D	-1.3730
26	S	D	-1.5574
27	N	D	0.0000
28	K	D	-1.1452
29	G	D	0.0000
30	A	D	0.0000
31	I	D	0.0000
32	I	D	0.6017
33	G	D	0.0000
34	L	D	0.0000
35	M	D	0.0000
36	V	D	1.1188
37	G	D	0.0000
38	G	D	0.5257
39	V	D	0.0000
40	V	D	0.6522
41	I	D	0.0000
42	A	D	-0.4504
1	D	E	-1.9042
2	A	E	-1.3153
3	E	E	-2.1096
4	F	E	-0.5935
5	R	E	-2.4461
6	H	E	-2.6629
7	D	E	-3.0592
8	S	E	-2.0423
9	G	E	-1.7554
10	Y	E	0.0000
11	E	E	-0.7111
12	V	E	-0.4005
13	H	E	-1.9915
14	H	E	-2.1205
15	Q	E	-2.2011
16	K	E	-1.5394
17	L	E	0.0000
18	V	E	0.0000
19	F	E	0.0000
20	F	E	0.1290
21	A	E	0.0000
22	E	E	-2.3356
23	D	E	0.0000
24	V	E	0.0000
25	G	E	-1.2450
26	S	E	-1.4823
27	N	E	0.0000
28	K	E	-1.1318
29	G	E	-0.6006
30	A	E	0.0000
31	I	E	0.0000
32	I	E	0.5839
33	G	E	0.0000
34	L	E	0.0000
35	M	E	0.0000
36	V	E	1.1487
37	G	E	0.0000
38	G	E	0.5638
39	V	E	0.0000
40	V	E	0.6824
41	I	E	0.0000
42	A	E	-0.2414
1	D	F	-1.9079
2	A	F	-1.4255
3	E	F	-2.1098
4	F	F	-0.5665
5	R	F	-2.4302
6	H	F	-2.6683
7	D	F	-3.0214
8	S	F	-2.0562
9	G	F	-1.7754
10	Y	F	0.0000
11	E	F	-0.5222
12	V	F	-0.0935
13	H	F	-1.6804
14	H	F	-1.9809
15	Q	F	-2.3362
16	K	F	-1.4601
17	L	F	0.0000
18	V	F	0.0000
19	F	F	0.0000
20	F	F	0.1001
21	A	F	0.0000
22	E	F	-2.4193
23	D	F	0.0000
24	V	F	0.0000
25	G	F	-1.4376
26	S	F	-1.4116
27	N	F	0.0000
28	K	F	-1.3086
29	G	F	-0.8158
30	A	F	0.0000
31	I	F	0.0000
32	I	F	0.5547
33	G	F	0.0000
34	L	F	0.0000
35	M	F	0.0000
36	V	F	1.0246
37	G	F	0.0000
38	G	F	0.5738
39	V	F	0.0000
40	V	F	0.6158
41	I	F	0.0000
42	A	F	-0.2550
1	D	G	-1.9060
2	A	G	-1.4181
3	E	G	-2.0228
4	F	G	-0.5710
5	R	G	-2.5531
6	H	G	-2.6999
7	D	G	-3.0323
8	S	G	-2.2833
9	G	G	0.0000
10	Y	G	0.0000
11	E	G	-1.1504
12	V	G	-0.5003
13	H	G	-1.8921
14	H	G	-2.1023
15	Q	G	-2.2964
16	K	G	-1.5886
17	L	G	0.0000
18	V	G	0.0000
19	F	G	0.0000
20	F	G	-0.2259
21	A	G	0.0000
22	E	G	-2.5280
23	D	G	-1.9295
24	V	G	0.0000
25	G	G	-1.5599
26	S	G	-1.7230
27	N	G	0.0000
28	K	G	-1.4565
29	G	G	-0.9551
30	A	G	0.0000
31	I	G	0.0000
32	I	G	0.3750
33	G	G	0.0000
34	L	G	0.0000
35	M	G	0.0000
36	V	G	0.9665
37	G	G	0.0000
38	G	G	0.5317
39	V	G	0.0000
40	V	G	0.7204
41	I	G	0.0000
42	A	G	-0.3319
1	D	H	-1.9132
2	A	H	-1.4080
3	E	H	-1.9758
4	F	H	-0.6530
5	R	H	-2.4563
6	H	H	-2.6489
7	D	H	-3.0045
8	S	H	-2.1208
9	G	H	0.0000
10	Y	H	0.0000
11	E	H	-0.7818
12	V	H	-0.6218
13	H	H	-1.8285
14	H	H	-2.1580
15	Q	H	-2.2804
16	K	H	-1.5849
17	L	H	0.0000
18	V	H	0.0000
19	F	H	0.0000
20	F	H	-0.1157
21	A	H	0.0000
22	E	H	-2.4694
23	D	H	-1.7435
24	V	H	0.0000
25	G	H	-1.7227
26	S	H	-1.7707
27	N	H	0.0000
28	K	H	-1.8094
29	G	H	-0.9056
30	A	H	0.0000
31	I	H	0.0000
32	I	H	0.3402
33	G	H	0.0000
34	L	H	0.0000
35	M	H	0.0000
36	V	H	0.9836
37	G	H	0.0000
38	G	H	0.5632
39	V	H	0.0000
40	V	H	0.7274
41	I	H	0.0000
42	A	H	-0.2113
1	D	I	-1.9182
2	A	I	-1.3090
3	E	I	-1.9423
4	F	I	-0.6335
5	R	I	-2.3407
6	H	I	-2.3488
7	D	I	-2.9487
8	S	I	-2.1480
9	G	I	0.0000
10	Y	I	0.0000
11	E	I	-0.5420
12	V	I	0.3045
13	H	I	-1.4710
14	H	I	-1.9069
15	Q	I	-1.8574
16	K	I	-1.3286
17	L	I	0.0000
18	V	I	0.0000
19	F	I	0.0000
20	F	I	-0.0468
21	A	I	0.0000
22	E	I	-2.4535
23	D	I	-1.6447
24	V	I	0.0000
25	G	I	-1.3433
26	S	I	-1.5259
27	N	I	0.0000
28	K	I	-1.1704
29	G	I	-0.6811
30	A	I	0.0000
31	I	I	0.0000
32	I	I	0.5142
33	G	I	0.0000
34	L	I	0.0000
35	M	I	0.0000
36	V	I	1.0307
37	G	I	0.0000
38	G	I	0.6039
39	V	I	0.0000
40	V	I	0.7969
41	I	I	0.0000
42	A	I	-0.3289
1	D	J	-1.9245
2	A	J	-1.3202
3	E	J	-1.9794
4	F	J	-0.6575
5	R	J	-2.4834
6	H	J	-2.7406
7	D	J	-3.1325
8	S	J	-2.1063
9	G	J	0.0000
10	Y	J	0.0000
11	E	J	-0.7042
12	V	J	-0.4606
13	H	J	-1.6286
14	H	J	-2.0485
15	Q	J	-2.1961
16	K	J	-1.4514
17	L	J	0.0000
18	V	J	0.0000
19	F	J	0.0000
20	F	J	0.2484
21	A	J	0.0000
22	E	J	-2.2073
23	D	J	-1.5976
24	V	J	0.0000
25	G	J	-1.3345
26	S	J	-1.5399
27	N	J	0.0000
28	K	J	-1.2094
29	G	J	-0.6629
30	A	J	0.0000
31	I	J	0.0000
32	I	J	0.6885
33	G	J	0.0000
34	L	J	0.0000
35	M	J	0.0000
36	V	J	1.1293
37	G	J	0.0000
38	G	J	0.5283
39	V	J	0.0000
40	V	J	0.7193
41	I	J	0.0000
42	A	J	-0.4170
1	D	K	-1.8920
2	A	K	-1.3023
3	E	K	-1.9468
4	F	K	-0.6433
5	R	K	-2.5320
6	H	K	-2.6915
7	D	K	-3.0548
8	S	K	-2.1753
9	G	K	-1.8325
10	Y	K	0.0000
11	E	K	-0.6216
12	V	K	0.0525
13	H	K	-1.6104
14	H	K	-2.0165
15	Q	K	-2.1140
16	K	K	-1.4482
17	L	K	0.0000
18	V	K	0.0000
19	F	K	0.0000
20	F	K	0.1954
21	A	K	0.0000
22	E	K	-2.3819
23	D	K	0.0000
24	V	K	0.0000
25	G	K	-1.2656
26	S	K	-1.4474
27	N	K	0.0000
28	K	K	-1.0840
29	G	K	-0.5861
30	A	K	0.0000
31	I	K	0.0000
32	I	K	0.7079
33	G	K	0.0000
34	L	K	0.0000
35	M	K	0.0000
36	V	K	1.1622
37	G	K	0.0000
38	G	K	0.5749
39	V	K	0.0000
40	V	K	0.7540
41	I	K	0.0000
42	A	K	-0.3853
1	D	L	-1.9000
2	A	L	-1.4308
3	E	L	-2.0221
4	F	L	-0.7058
5	R	L	-2.5037
6	H	L	-2.7830
7	D	L	-3.1429
8	S	L	-2.2550
9	G	L	0.0000
10	Y	L	0.0000
11	E	L	-0.9760
12	V	L	-0.2619
13	H	L	-1.6809
14	H	L	-2.0041
15	Q	L	-2.0723
16	K	L	-1.4326
17	L	L	0.0000
18	V	L	0.0000
19	F	L	0.0000
20	F	L	0.1946
21	A	L	-1.0465
22	E	L	-2.3675
23	D	L	-1.6327
24	V	L	0.0000
25	G	L	-1.3094
26	S	L	-1.4706
27	N	L	0.0000
28	K	L	-1.1799
29	G	L	-1.0181
30	A	L	0.0000
31	I	L	0.0000
32	I	L	0.3616
33	G	L	0.0000
34	L	L	0.0000
35	M	L	0.0000
36	V	L	0.0000
37	G	L	0.0000
38	G	L	0.4937
39	V	L	0.0000
40	V	L	0.9158
41	I	L	0.0000
42	A	L	-0.4871