Project name: insulinFibril

Chain sequence(s)	A: QCCTSICSLYQLENYC; C: QCCTSICSLYQLENYC; B: IVEQCCTSICSLYQLENYC; E: QCCTSICSLYQLENYC; D: IVEQCCTSICSLYQLENYC; G: QCCTSICSLYQLENYC; F: IVEQCCTSICSLYQLENYC; I: QCCTSICSLYQLENYC; H: IVEQCCTSICSLYQLENYC; K: QCCTSICSLYQLENYC; J: IVEQCCTSICSLYQLENYC; M: QCCTSICSLYQLENYC; L: IVEQCCTSICSLYQLENYC; O: QCCTSICSLYQLENYC; N: IVEQCCTSICSLYQLENYC; P: IVEQCCTSICSLYQLENYC; a: HLCGSHLVEALYLVCGERGFFYT; c: HLCGSHLVEALYLVCGERGFFYT; b: HLCGSHLVEALYLVC; e: HLCGSHLVEALYLVCGERGFFYT; d: HLCGSHLVEALYLVC; g: HLCGSHLVEALYLVCGERGFFYT; f: HLCGSHLVEALYLVC; i: HLCGSHLVEALYLVCGERGFFYT; h: HLCGSHLVEALYLVC; k: HLCGSHLVEALYLVCGERGFFYT; j: HLCGSHLVEALYLVC; m: HLCGSHLVEALYLVCGERGFFYT; l: HLCGSHLVEALYLVC; o: HLCGSHLVEALYLVCGERGFFYT; n: HLCGSHLVEALYLVC; p: HLCGSHLVEALYLVC
Selected Chain(s)	A,C,B,E,D,G,F,I,H,K,J,M,L,O,N,P,a,c,b,e,d,g,f,i,h,k,j,m,l,o,n,p
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                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:05:59)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:08)

• Minimal score value: -2.8013
• Maximal score value: 2.8561
• Average score: 0.0974
• Total score value: 56.9012

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
5	H	p	-1.6279
6	L	p	0.0000
7	C	p	0.0000
8	G	p	-0.9227
9	S	p	-0.7139
10	H	p	-0.8824
11	L	p	0.0000
12	V	p	0.3893
13	E	p	0.0000
14	A	p	0.5080
15	L	p	0.0000
16	Y	p	1.7373
17	L	p	0.0000
18	V	p	2.2283
19	C	p	2.0594
5	H	o	-1.6388
6	L	o	0.0000
7	C	o	0.0000
8	G	o	-0.9399
9	S	o	-0.7963
10	H	o	-0.9229
11	L	o	0.0000
12	V	o	1.0242
13	E	o	0.0000
14	A	o	0.7923
15	L	o	0.0000
16	Y	o	1.4238
17	L	o	0.0000
18	V	o	0.9419
19	C	o	0.0000
20	G	o	0.0000
21	E	o	-2.1818
22	R	o	-1.7076
23	G	o	0.0000
24	F	o	0.0000
25	F	o	0.0000
26	Y	o	0.0000
27	T	o	0.0390
5	H	n	-1.2248
6	L	n	-0.5230
7	C	n	-0.3055
8	G	n	-0.8107
9	S	n	-0.7023
10	H	n	-0.9050
11	L	n	-0.1235
12	V	n	0.5573
13	E	n	-0.3192
14	A	n	0.3740
15	L	n	1.4003
16	Y	n	2.3287
17	L	n	2.5111
18	V	n	2.8561
19	C	n	2.3289
5	H	m	-1.1743
6	L	m	-0.2076
7	C	m	-0.2104
8	G	m	-0.6763
9	S	m	-0.6646
10	H	m	-0.8220
11	L	m	0.3888
12	V	m	1.5472
13	E	m	0.6440
14	A	m	0.8050
15	L	m	1.0941
16	Y	m	1.9243
17	L	m	0.0000
18	V	m	1.7133
19	C	m	0.0000
20	G	m	-1.0873
21	E	m	-2.8013
22	R	m	-2.2575
23	G	m	-0.7769
24	F	m	0.0432
25	F	m	0.2150
26	Y	m	0.6508
27	T	m	0.2134
5	H	l	-1.5669
6	L	l	0.0000
7	C	l	0.0000
8	G	l	0.0000
9	S	l	-0.7992
10	H	l	-1.1198
11	L	l	0.0000
12	V	l	0.5460
13	E	l	0.0000
14	A	l	0.5645
15	L	l	0.0000
16	Y	l	1.2119
17	L	l	0.0000
18	V	l	1.4323
19	C	l	1.3283
5	H	k	-1.8319
6	L	k	0.0000
7	C	k	0.0000
8	G	k	0.0000
9	S	k	-0.4996
10	H	k	-0.7282
11	L	k	0.0000
12	V	k	0.8965
13	E	k	0.0000
14	A	k	0.5002
15	L	k	0.0000
16	Y	k	0.8238
17	L	k	0.0000
18	V	k	0.7819
19	C	k	0.0000
20	G	k	0.0000
21	E	k	-1.0108
22	R	k	0.0000
23	G	k	0.0000
24	F	k	0.0000
25	F	k	0.0000
26	Y	k	0.0000
27	T	k	-0.1426
5	H	j	-1.7558
6	L	j	0.0000
7	C	j	0.0000
8	G	j	0.0000
9	S	j	-0.7912
10	H	j	-1.1404
11	L	j	0.0000
12	V	j	0.4506
13	E	j	0.0000
14	A	j	0.4840
15	L	j	0.0000
16	Y	j	1.1585
17	L	j	0.0000
18	V	j	1.4691
19	C	j	1.3473
5	H	i	-1.6571
6	L	i	0.0000
7	C	i	0.0000
8	G	i	0.0000
9	S	i	-0.5638
10	H	i	-0.8371
11	L	i	0.0000
12	V	i	0.9756
13	E	i	0.0000
14	A	i	0.4952
15	L	i	0.0000
16	Y	i	0.8919
17	L	i	0.0000
18	V	i	0.8730
19	C	i	0.0000
20	G	i	0.0000
21	E	i	-1.2974
22	R	i	0.0000
23	G	i	0.0000
24	F	i	0.0000
25	F	i	0.0000
26	Y	i	0.0000
27	T	i	-0.1424
5	H	h	-1.9493
6	L	h	0.0000
7	C	h	0.0000
8	G	h	0.0000
9	S	h	-0.8058
10	H	h	-1.2743
11	L	h	0.0000
12	V	h	0.6211
13	E	h	0.0000
14	A	h	0.4764
15	L	h	0.0000
16	Y	h	1.0756
17	L	h	0.0000
18	V	h	1.6103
19	C	h	1.4132
5	H	g	-1.7882
6	L	g	-1.1535
7	C	g	0.0000
8	G	g	-0.8699
9	S	g	-0.5291
10	H	g	-0.7856
11	L	g	0.0000
12	V	g	0.6982
13	E	g	0.0000
14	A	g	0.3455
15	L	g	0.0000
16	Y	g	0.9441
17	L	g	0.0000
18	V	g	0.8336
19	C	g	0.0000
20	G	g	0.0000
21	E	g	-1.5081
22	R	g	-1.0053
23	G	g	0.0000
24	F	g	0.0000
25	F	g	0.0000
26	Y	g	0.0000
27	T	g	-0.1150
5	H	f	-1.8300
6	L	f	0.0000
7	C	f	0.0000
8	G	f	-0.9785
9	S	f	-0.7733
10	H	f	-1.2235
11	L	f	0.0000
12	V	f	0.4743
13	E	f	0.0000
14	A	f	0.5122
15	L	f	0.0000
16	Y	f	1.0823
17	L	f	0.0000
18	V	f	1.5141
19	C	f	1.4104
5	H	e	-1.8839
6	L	e	0.0000
7	C	e	0.0000
8	G	e	-0.8642
9	S	e	-0.5304
10	H	e	-0.7239
11	L	e	0.0000
12	V	e	0.8766
13	E	e	0.0000
14	A	e	0.4891
15	L	e	0.0000
16	Y	e	0.8012
17	L	e	0.0000
18	V	e	0.7972
19	C	e	0.0000
20	G	e	0.0000
21	E	e	-1.1079
22	R	e	0.0000
23	G	e	0.0000
24	F	e	0.0000
25	F	e	0.0000
26	Y	e	0.0000
27	T	e	-0.1426
5	H	d	-1.3998
6	L	d	-0.6653
7	C	d	-0.4427
8	G	d	-0.9000
9	S	d	-0.7201
10	H	d	-0.9170
11	L	d	0.2617
12	V	d	1.4202
13	E	d	0.5144
14	A	d	0.7616
15	L	d	1.1140
16	Y	d	2.1273
17	L	d	0.0000
18	V	d	2.5475
19	C	d	1.8608
5	H	c	-1.1535
6	L	c	-0.4535
7	C	c	-0.3658
8	G	c	-0.7280
9	S	c	-0.6673
10	H	c	-0.8540
11	L	c	-0.1787
12	V	c	0.2746
13	E	c	-0.8173
14	A	c	0.0274
15	L	c	1.1323
16	Y	c	1.9565
17	L	c	2.0365
18	V	c	1.7447
19	C	c	0.5339
20	G	c	-1.0352
21	E	c	-2.4902
22	R	c	-2.3295
23	G	c	-0.7149
24	F	c	0.4835
25	F	c	0.6446
26	Y	c	0.8525
27	T	c	0.2754
5	H	b	-1.8488
6	L	b	0.0000
7	C	b	0.0000
8	G	b	-1.1008
9	S	b	-0.9560
10	H	b	-1.1472
11	L	b	0.0000
12	V	b	0.7064
13	E	b	0.0000
14	A	b	0.7839
15	L	b	0.0000
16	Y	b	1.6476
17	L	b	0.0000
18	V	b	1.8783
19	C	b	1.7408
5	H	a	-1.5559
6	L	a	0.0000
7	C	a	0.0000
8	G	a	0.0000
9	S	a	-0.6035
10	H	a	-0.7284
11	L	a	0.0000
12	V	a	0.4054
13	E	a	0.1329
14	A	a	0.2616
15	L	a	0.0000
16	Y	a	1.4437
17	L	a	0.0000
18	V	a	1.3538
19	C	a	0.0000
20	G	a	-0.9186
21	E	a	-2.0431
22	R	a	-1.5712
23	G	a	0.0000
24	F	a	0.0000
25	F	a	0.0000
26	Y	a	0.0000
27	T	a	0.0755
2	I	P	1.0710
3	V	P	0.9370
4	E	P	0.0000
5	Q	P	-0.4926
6	C	P	0.0000
7	C	P	0.0000
8	T	P	0.0000
9	S	P	0.0000
10	I	P	0.0000
11	C	P	0.0000
12	S	P	0.0000
13	L	P	0.0000
14	Y	P	0.1133
15	Q	P	-0.4420
16	L	P	0.0000
17	E	P	0.0000
18	N	P	0.0000
19	Y	P	1.7410
20	C	P	1.7625
5	Q	O	-1.8292
6	C	O	0.0000
7	C	O	0.0000
8	T	O	0.0000
9	S	O	0.0000
10	I	O	0.0000
11	C	O	0.0000
12	S	O	-0.0226
13	L	O	0.0000
14	Y	O	1.2589
15	Q	O	0.4056
16	L	O	0.0000
17	E	O	-0.5538
18	N	O	0.0000
19	Y	O	0.9963
20	C	O	0.7128
2	I	N	1.6476
3	V	N	0.9265
4	E	N	-1.1312
5	Q	N	-0.8893
6	C	N	-0.4692
7	C	N	-0.0438
8	T	N	0.2385
9	S	N	0.0962
10	I	N	0.2738
11	C	N	0.0028
12	S	N	0.0328
13	L	N	0.3616
14	Y	N	0.2561
15	Q	N	-0.8170
16	L	N	0.0000
17	E	N	-0.0618
18	N	N	0.0000
19	Y	N	2.1612
20	C	N	2.0353
5	Q	M	-1.4718
6	C	M	-0.4213
7	C	M	-0.0417
8	T	M	0.5633
9	S	M	0.3763
10	I	M	0.7272
11	C	M	0.5166
12	S	M	0.3149
13	L	M	1.2840
14	Y	M	1.6002
15	Q	M	0.4709
16	L	M	0.0371
17	E	M	-0.8758
18	N	M	-0.2184
19	Y	M	1.2395
20	C	M	1.1814
2	I	L	0.8320
3	V	L	0.8823
4	E	L	0.0000
5	Q	L	-0.0850
6	C	L	0.0000
7	C	L	0.0000
8	T	L	0.0000
9	S	L	0.0000
10	I	L	0.0000
11	C	L	0.0000
12	S	L	0.0000
13	L	L	0.0000
14	Y	L	0.1330
15	Q	L	-0.1946
16	L	L	0.0000
17	E	L	0.0000
18	N	L	0.0000
19	Y	L	1.4189
20	C	L	1.3008
5	Q	K	-1.7223
6	C	K	0.0000
7	C	K	0.0000
8	T	K	0.0000
9	S	K	0.0000
10	I	K	0.0000
11	C	K	0.0000
12	S	K	-0.3257
13	L	K	0.0000
14	Y	K	0.7900
15	Q	K	0.0767
16	L	K	0.0000
17	E	K	-0.1688
18	N	K	0.0000
19	Y	K	0.8995
20	C	K	0.6223
2	I	J	1.0255
3	V	J	1.1744
4	E	J	0.0000
5	Q	J	-0.2742
6	C	J	0.0000
7	C	J	0.0000
8	T	J	0.0000
9	S	J	0.0000
10	I	J	0.0000
11	C	J	0.0000
12	S	J	0.0000
13	L	J	0.0000
14	Y	J	0.1642
15	Q	J	-0.2812
16	L	J	0.0000
17	E	J	0.0000
18	N	J	0.0000
19	Y	J	1.5199
20	C	J	1.3613
5	Q	I	-1.7880
6	C	I	0.0000
7	C	I	0.0000
8	T	I	0.0000
9	S	I	0.0000
10	I	I	0.0000
11	C	I	0.0000
12	S	I	-0.3230
13	L	I	0.0000
14	Y	I	0.9070
15	Q	I	0.1103
16	L	I	0.0000
17	E	I	-0.3729
18	N	I	0.0000
19	Y	I	0.9876
20	C	I	0.6788
2	I	H	1.1060
3	V	H	1.1143
4	E	H	0.0000
5	Q	H	-0.2066
6	C	H	0.0000
7	C	H	0.0000
8	T	H	0.0000
9	S	H	0.0000
10	I	H	0.0000
11	C	H	0.0000
12	S	H	0.0000
13	L	H	0.0000
14	Y	H	0.2742
15	Q	H	-0.2031
16	L	H	0.0000
17	E	H	0.0000
18	N	H	0.0000
19	Y	H	1.4673
20	C	H	1.3532
5	Q	G	-2.1634
6	C	G	0.0000
7	C	G	0.0000
8	T	G	0.0000
9	S	G	0.0000
10	I	G	0.0000
11	C	G	0.0000
12	S	G	-0.4398
13	L	G	0.0000
14	Y	G	0.9144
15	Q	G	0.0234
16	L	G	0.0000
17	E	G	-0.2398
18	N	G	0.0000
19	Y	G	0.9710
20	C	G	0.6425
2	I	F	0.8679
3	V	F	0.8599
4	E	F	0.0000
5	Q	F	-0.0840
6	C	F	0.0000
7	C	F	0.0000
8	T	F	0.0000
9	S	F	0.0000
10	I	F	0.0000
11	C	F	0.0000
12	S	F	0.0000
13	L	F	0.0000
14	Y	F	0.1334
15	Q	F	-0.1809
16	L	F	0.0000
17	E	F	0.0000
18	N	F	0.0000
19	Y	F	1.4255
20	C	F	1.3535
5	Q	E	-2.1405
6	C	E	0.0000
7	C	E	0.0000
8	T	E	0.0000
9	S	E	0.0000
10	I	E	0.0000
11	C	E	0.0000
12	S	E	-0.3656
13	L	E	0.0000
14	Y	E	0.7385
15	Q	E	0.1095
16	L	E	0.0000
17	E	E	0.0000
18	N	E	0.0000
19	Y	E	0.9099
20	C	E	0.6743
2	I	D	1.3905
3	V	D	1.9816
4	E	D	0.0000
5	Q	D	-0.4223
6	C	D	-0.0345
7	C	D	0.0424
8	T	D	0.4634
9	S	D	0.4463
10	I	D	0.9062
11	C	D	0.6227
12	S	D	0.6611
13	L	D	1.0188
14	Y	D	1.1318
15	Q	D	0.0515
16	L	D	0.2665
17	E	D	-0.3139
18	N	D	0.0740
19	Y	D	1.5484
20	C	D	1.6504
5	Q	C	-1.4444
6	C	C	-0.6842
7	C	C	0.0000
8	T	C	0.0503
9	S	C	0.0061
10	I	C	0.2980
11	C	C	0.0014
12	S	C	0.0964
13	L	C	1.0090
14	Y	C	1.3334
15	Q	C	-0.1134
16	L	C	-0.1173
17	E	C	-0.3617
18	N	C	0.9191
19	Y	C	1.6619
20	C	C	0.8451
2	I	B	1.3746
3	V	B	1.3576
4	E	B	0.0000
5	Q	B	-0.0981
6	C	B	0.0000
7	C	B	0.0000
8	T	B	0.0000
9	S	B	0.0000
10	I	B	0.0000
11	C	B	0.0000
12	S	B	0.0000
13	L	B	0.0000
14	Y	B	0.5689
15	Q	B	0.0857
16	L	B	0.0000
17	E	B	0.0000
18	N	B	0.0000
19	Y	B	1.4019
20	C	B	1.6217
5	Q	A	-1.7691
6	C	A	0.0000
7	C	A	0.0000
8	T	A	0.0000
9	S	A	0.0000
10	I	A	0.0000
11	C	A	0.0000
12	S	A	-0.0098
13	L	A	0.0000
14	Y	A	0.9283
15	Q	A	0.1030
16	L	A	0.0000
17	E	A	-0.3191
18	N	A	0.0000
19	Y	A	1.0340
20	C	A	0.8274