Project name: Rat IAPP_12

Chain sequence(s)	A: KCNTATCATQRLANFLVRSSNNLGPVLPPTNVGSNTY; C: KCNTATCATQRLANFLVRSSNNLGPVLPPTNVGSNTY; B: KCNTATCATQRLANFLVRSSNNLGPVLPPTNVGSNTY; E: KCNTATCATQRLANFLVRSSNNLGPVLPPTNVGSNTY; D: KCNTATCATQRLANFLVRSSNNLGPVLPPTNVGSNTY; G: KCNTATCATQRLANFLVRSSNNLGPVLPPTNVGSNTY; F: KCNTATCATQRLANFLVRSSNNLGPVLPPTNVGSNTY; I: KCNTATCATQRLANFLVRSSNNLGPVLPPTNVGSNTY; H: KCNTATCATQRLANFLVRSSNNLGPVLPPTNVGSNTY; K: KCNTATCATQRLANFLVRSSNNLGPVLPPTNVGSNTY; J: KCNTATCATQRLANFLVRSSNNLGPVLPPTNVGSNTY; L: KCNTATCATQRLANFLVRSSNNLGPVLPPTNVGSNTY
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                                          (00:10:41)
[INFO]       Main:     Simulation completed successfully.                                          (00:10:49)

• Minimal score value: -3.4462
• Maximal score value: 1.3225
• Average score: -0.5198
• Total score value: -230.7912

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	K	A	-1.4697
2	C	A	-0.8016
3	N	A	0.0000
4	T	A	0.0000
5	A	A	0.0000
6	T	A	0.0000
7	C	A	0.0000
8	A	A	-0.0990
9	T	A	-0.1357
10	Q	A	0.0000
11	R	A	-0.5815
12	L	A	-0.0767
13	A	A	0.0000
14	N	A	-0.2433
15	F	A	0.0000
16	L	A	0.0842
17	V	A	-0.1930
18	R	A	-0.4123
19	S	A	0.0000
20	S	A	0.0000
21	N	A	-0.7619
22	N	A	-0.7227
23	L	A	-0.2085
24	G	A	-0.3326
25	P	A	-0.5520
26	V	A	0.0000
27	L	A	0.3553
28	P	A	-0.4628
29	P	A	-0.3870
30	T	A	-0.2220
31	N	A	-0.6697
32	V	A	0.6807
33	G	A	-0.4433
34	S	A	-0.5806
35	N	A	-0.8442
36	T	A	-0.1173
37	Y	A	0.8323
1	K	B	-1.6809
2	C	B	-1.1386
3	N	B	0.0000
4	T	B	0.0000
5	A	B	0.0000
6	T	B	0.0000
7	C	B	0.0000
8	A	B	0.0000
9	T	B	-0.3118
10	Q	B	-0.5406
11	R	B	-0.7732
12	L	B	-0.4113
13	A	B	0.0000
14	N	B	-0.9808
15	F	B	0.0000
16	L	B	0.0000
17	V	B	-0.4473
18	R	B	-0.6862
19	S	B	0.0000
20	S	B	0.0000
21	N	B	-1.3308
22	N	B	-0.9639
23	L	B	-0.5613
24	G	B	-0.6080
25	P	B	-0.5281
26	V	B	0.0235
27	L	B	1.1704
28	P	B	0.0999
29	P	B	-0.1224
30	T	B	-0.1564
31	N	B	-0.6997
32	V	B	0.6423
33	G	B	-0.5086
34	S	B	-0.6144
35	N	B	-0.8589
36	T	B	-0.1389
37	Y	B	0.8318
1	K	C	-3.4462
2	C	C	0.0000
3	N	C	0.0000
4	T	C	0.0000
5	A	C	0.0000
6	T	C	0.0000
7	C	C	0.0000
8	A	C	0.0000
9	T	C	-0.1732
10	Q	C	-0.3511
11	R	C	-0.6097
12	L	C	-0.3008
13	A	C	0.0000
14	N	C	-0.4200
15	F	C	0.0000
16	L	C	0.0000
17	V	C	-0.5983
18	R	C	-0.5569
19	S	C	0.0000
20	S	C	0.0000
21	N	C	-1.1623
22	N	C	-1.2208
23	L	C	-0.7880
24	G	C	-0.7712
25	P	C	-0.5471
26	V	C	-0.0399
27	L	C	0.9583
28	P	C	-0.0065
29	P	C	0.0314
30	T	C	-0.1481
31	N	C	-0.7211
32	V	C	0.5826
33	G	C	-0.5816
34	S	C	-0.6587
35	N	C	-0.9310
36	T	C	-0.1232
37	Y	C	0.8834
1	K	D	-2.5469
2	C	D	0.0000
3	N	D	-1.7387
4	T	D	0.0000
5	A	D	-0.6707
6	T	D	0.0000
7	C	D	0.0000
8	A	D	-0.2187
9	T	D	0.1409
10	Q	D	0.0000
11	R	D	-0.0024
12	L	D	0.2070
13	A	D	0.0000
14	N	D	-0.3736
15	F	D	-0.1649
16	L	D	0.0000
17	V	D	0.0000
18	R	D	-1.3693
19	S	D	0.0000
20	S	D	0.0000
21	N	D	-1.4307
22	N	D	-1.7734
23	L	D	-0.8373
24	G	D	-0.8784
25	P	D	-0.6248
26	V	D	0.0000
27	L	D	0.9337
28	P	D	-0.0128
29	P	D	-0.0052
30	T	D	-0.0659
31	N	D	-0.7085
32	V	D	0.6038
33	G	D	-0.5622
34	S	D	-0.6325
35	N	D	-0.9287
36	T	D	-0.1263
37	Y	D	0.8870
1	K	E	-1.5818
2	C	E	-1.0835
3	N	E	-1.7033
4	T	E	-1.2818
5	A	E	-1.0470
6	T	E	0.0000
7	C	E	0.0000
8	A	E	0.0000
9	T	E	-0.2795
10	Q	E	-0.4011
11	R	E	-0.2318
12	L	E	0.0755
13	A	E	0.0000
14	N	E	-0.2410
15	F	E	0.0000
16	L	E	0.2126
17	V	E	0.0724
18	R	E	-0.2160
19	S	E	0.0000
20	S	E	0.0000
21	N	E	-0.3488
22	N	E	-0.4810
23	L	E	0.0000
24	G	E	-0.6295
25	P	E	-0.4644
26	V	E	-0.1749
27	L	E	0.5580
28	P	E	-0.3874
29	P	E	-0.8129
30	T	E	-0.6881
31	N	E	-0.9147
32	V	E	0.3389
33	G	E	-0.4370
34	S	E	-0.5882
35	N	E	-0.9048
36	T	E	-0.0974
37	Y	E	0.8984
1	K	F	-1.2427
2	C	F	0.0000
3	N	F	0.0000
4	T	F	0.0000
5	A	F	0.0000
6	T	F	0.0000
7	C	F	0.0000
8	A	F	0.0000
9	T	F	-0.0738
10	Q	F	0.0000
11	R	F	-0.4110
12	L	F	-0.1279
13	A	F	0.0000
14	N	F	-0.3267
15	F	F	-0.3451
16	L	F	0.0000
17	V	F	0.2296
18	R	F	-0.6073
19	S	F	0.0000
20	S	F	0.0000
21	N	F	-0.5975
22	N	F	-0.2275
23	L	F	-0.2728
24	G	F	-0.1079
25	P	F	0.0065
26	V	F	0.3201
27	L	F	1.2786
28	P	F	0.1525
29	P	F	-0.0626
30	T	F	-0.1341
31	N	F	-0.6620
32	V	F	0.6938
33	G	F	-0.4072
34	S	F	-0.5642
35	N	F	-0.8660
36	T	F	-0.0947
37	Y	F	0.8710
1	K	G	-1.9102
2	C	G	-1.4924
3	N	G	-1.9029
4	T	G	-1.4577
5	A	G	-0.8856
6	T	G	0.0000
7	C	G	-0.9776
8	A	G	0.0000
9	T	G	-0.7754
10	Q	G	-1.0843
11	R	G	-0.9989
12	L	G	-0.3734
13	A	G	0.0000
14	N	G	-0.8386
15	F	G	0.0000
16	L	G	-0.1329
17	V	G	-0.4131
18	R	G	-1.0925
19	S	G	-0.9138
20	S	G	0.0000
21	N	G	-1.4197
22	N	G	-1.4478
23	L	G	-0.4878
24	G	G	-0.8305
25	P	G	-1.0502
26	V	G	0.0000
27	L	G	-0.3541
28	P	G	-0.6377
29	P	G	-0.4483
30	T	G	-0.3299
31	N	G	-0.6992
32	V	G	0.6447
33	G	G	-0.4889
34	S	G	-0.5959
35	N	G	-0.9112
36	T	G	-0.1013
37	Y	G	0.9030
1	K	H	-1.8669
2	C	H	-1.5103
3	N	H	-1.8263
4	T	H	-1.5466
5	A	H	-0.8067
6	T	H	0.0000
7	C	H	-1.3326
8	A	H	0.0000
9	T	H	-0.7339
10	Q	H	-1.4107
11	R	H	-1.5530
12	L	H	-0.6255
13	A	H	0.0000
14	N	H	-1.4278
15	F	H	-0.4976
16	L	H	-0.5254
17	V	H	-1.0371
18	R	H	-0.8897
19	S	H	-0.8858
20	S	H	0.0000
21	N	H	-2.1158
22	N	H	-1.6689
23	L	H	-0.5337
24	G	H	-0.9750
25	P	H	-1.5827
26	V	H	-1.3433
27	L	H	-0.0525
28	P	H	-0.5030
29	P	H	-0.1938
30	T	H	-0.1956
31	N	H	-0.6513
32	V	H	0.6738
33	G	H	-0.4290
34	S	H	-0.5799
35	N	H	-0.9120
36	T	H	-0.0930
37	Y	H	0.9318
1	K	I	-1.8833
2	C	I	-1.5059
3	N	I	-1.8641
4	T	I	-1.3633
5	A	I	-0.8080
6	T	I	-1.0027
7	C	I	-1.2148
8	A	I	0.0000
9	T	I	-0.7480
10	Q	I	-1.3639
11	R	I	-1.3721
12	L	I	-0.7493
13	A	I	0.0000
14	N	I	-2.0235
15	F	I	-1.3052
16	L	I	0.0000
17	V	I	-1.7780
18	R	I	-2.8256
19	S	I	-2.1371
20	S	I	0.0000
21	N	I	-2.4884
22	N	I	-3.2873
23	L	I	-1.0617
24	G	I	-0.6475
25	P	I	-0.6889
26	V	I	0.3369
27	L	I	0.6253
28	P	I	-0.1716
29	P	I	-0.4057
30	T	I	-0.2808
31	N	I	-0.7002
32	V	I	0.6357
33	G	I	-0.5058
34	S	I	-0.6030
35	N	I	-0.9288
36	T	I	-0.1237
37	Y	I	0.9250
1	K	J	-1.8757
2	C	J	-1.5246
3	N	J	-2.1585
4	T	J	-1.5580
5	A	J	0.0000
6	T	J	-1.1547
7	C	J	-1.1879
8	A	J	0.0000
9	T	J	-0.7598
10	Q	J	-1.1970
11	R	J	-1.4728
12	L	J	-0.7204
13	A	J	0.0000
14	N	J	-1.7027
15	F	J	-1.2007
16	L	J	0.0000
17	V	J	-2.1186
18	R	J	-3.0664
19	S	J	0.0000
20	S	J	0.0000
21	N	J	-2.6883
22	N	J	-2.5307
23	L	J	0.0000
24	G	J	-0.8816
25	P	J	-1.2088
26	V	J	0.0352
27	L	J	1.0294
28	P	J	-0.4480
29	P	J	-0.3017
30	T	J	-0.1152
31	N	J	-0.6724
32	V	J	0.6309
33	G	J	-0.5801
34	S	J	-0.6489
35	N	J	-0.9626
36	T	J	-0.1421
37	Y	J	0.9179
1	K	K	-1.9985
2	C	K	-1.6573
3	N	K	-1.9331
4	T	K	-1.1288
5	A	K	-0.8535
6	T	K	0.0000
7	C	K	-1.5458
8	A	K	0.0000
9	T	K	-1.1559
10	Q	K	-1.7390
11	R	K	-2.2631
12	L	K	-1.2186
13	A	K	0.0000
14	N	K	-2.3489
15	F	K	-1.4213
16	L	K	-0.9410
17	V	K	-1.6647
18	R	K	-2.2580
19	S	K	0.0000
20	S	K	0.0000
21	N	K	-1.0839
22	N	K	-0.9065
23	L	K	0.4828
24	G	K	0.3789
25	P	K	0.1582
26	V	K	1.3186
27	L	K	1.3225
28	P	K	-0.2033
29	P	K	-0.9537
30	T	K	-0.8363
31	N	K	-1.0819
32	V	K	0.2368
33	G	K	-0.5158
34	S	K	-0.6267
35	N	K	-0.9666
36	T	K	-0.0982
37	Y	K	0.9489
1	K	L	-1.5857
2	C	L	-0.8820
3	N	L	-1.2919
4	T	L	-1.2271
5	A	L	0.0000
6	T	L	0.0000
7	C	L	-1.0973
8	A	L	0.0000
9	T	L	-1.2152
10	Q	L	-1.8696
11	R	L	-2.3034
12	L	L	-1.1051
13	A	L	-1.3885
14	N	L	-2.0827
15	F	L	-1.2013
16	L	L	-0.7079
17	V	L	-1.0365
18	R	L	-1.4847
19	S	L	0.0000
20	S	L	0.0000
21	N	L	-0.9847
22	N	L	-0.7683
23	L	L	0.2460
24	G	L	-0.2202
25	P	L	-0.8421
26	V	L	-0.7173
27	L	L	-0.8294
28	P	L	-0.7808
29	P	L	-0.6786
30	T	L	-0.3216
31	N	L	-0.7056
32	V	L	0.6206
33	G	L	-0.5487
34	S	L	-0.6148
35	N	L	-0.9530
36	T	L	-0.1262
37	Y	L	0.9277