Project name: Rat IAPP_20

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; M: KCNTATCATQRLANFLVRSSNNLGPVLPPTNVGSNTY; L: KCNTATCATQRLANFLVRSSNNLGPVLPPTNVGSNTY; O: KCNTATCATQRLANFLVRSSNNLGPVLPPTNVGSNTY; N: KCNTATCATQRLANFLVRSSNNLGPVLPPTNVGSNTY; Q: KCNTATCATQRLANFLVRSSNNLGPVLPPTNVGSNTY; P: KCNTATCATQRLANFLVRSSNNLGPVLPPTNVGSNTY; S: KCNTATCATQRLANFLVRSSNNLGPVLPPTNVGSNTY; R: KCNTATCATQRLANFLVRSSNNLGPVLPPTNVGSNTY; U: KCNTATCATQRLANFLVRSSNNLGPVLPPTNVGSNTY; T: KCNTATCATQRLANFLVRSSNNLGPVLPPTNVGSNTY; W: KCNTATCATQRLANFLVRSSNNLGPVLPPTNVGSNTY; V: KCNTATCATQRLANFLVRSSNNLGPVLPPTNVGSNTY; Y: KCNTATCATQRLANFLVRSSNNLGPVLPPTNVGSNTY; X: KCNTATCATQRLANFLVRSSNNLGPVLPPTNVGSNTY
Selected Chain(s)	A,C,B,E,D,G,F,I,H,K,J,M,L,O,N,Q,P,S,R,U,T,W,V,Y,X
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                                          (00:14:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:14:19)

• Minimal score value: -3.1466
• Maximal score value: 2.7738
• Average score: -0.5585
• Total score value: -516.645

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	-1.4579
2	C	A	-0.8526
3	N	A	-1.5019
4	T	A	-0.9347
5	A	A	-0.7190
6	T	A	-1.1603
7	C	A	-1.2434
8	A	A	-0.9288
9	T	A	-1.1241
10	Q	A	-1.4338
11	R	A	-1.8181
12	L	A	-0.3524
13	A	A	-0.6121
14	N	A	-1.0888
15	F	A	0.4196
16	L	A	0.3042
17	V	A	0.0169
18	R	A	-1.4272
19	S	A	0.0000
20	S	A	-0.8191
21	N	A	-1.7252
22	N	A	-1.9438
23	L	A	-1.3240
24	G	A	0.0000
25	P	A	-0.2746
26	V	A	-0.4178
27	L	A	0.3526
28	P	A	-0.6163
29	P	A	-0.7720
30	T	A	-1.2376
31	N	A	-1.7979
32	V	A	-1.0121
33	G	A	-1.3343
34	S	A	-0.8928
35	N	A	-1.1226
36	T	A	-0.6434
37	Y	A	0.3980
1	K	B	-1.2440
2	C	B	-0.4283
3	N	B	-0.2382
4	T	B	-0.2048
5	A	B	0.0000
6	T	B	0.0000
7	C	B	-0.4519
8	A	B	0.0000
9	T	B	-0.9560
10	Q	B	-1.2975
11	R	B	-2.0099
12	L	B	0.0000
13	A	B	-1.3151
14	N	B	-1.9539
15	F	B	0.0000
16	L	B	0.0000
17	V	B	0.0000
18	R	B	-2.6614
19	S	B	0.0000
20	S	B	-0.8895
21	N	B	-1.7584
22	N	B	-1.4557
23	L	B	-0.0370
24	G	B	0.1088
25	P	B	0.7302
26	V	B	2.1952
27	L	B	1.1107
28	P	B	0.4200
29	P	B	-0.4308
30	T	B	-1.0748
31	N	B	-1.7648
32	V	B	-1.0306
33	G	B	-0.9675
34	S	B	-0.7302
35	N	B	-1.0188
36	T	B	-0.3347
37	Y	B	0.4839
1	K	C	-1.2648
2	C	C	-0.1782
3	N	C	0.0000
4	T	C	-0.3399
5	A	C	-0.6366
6	T	C	0.0000
7	C	C	-0.3695
8	A	C	0.0000
9	T	C	0.0000
10	Q	C	-0.7501
11	R	C	-1.0196
12	L	C	0.0000
13	A	C	0.0000
14	N	C	-0.9487
15	F	C	0.0000
16	L	C	0.0000
17	V	C	0.0000
18	R	C	-1.4314
19	S	C	0.0000
20	S	C	-0.9676
21	N	C	-1.9201
22	N	C	-1.4300
23	L	C	-0.1207
24	G	C	0.0969
25	P	C	0.0000
26	V	C	1.6750
27	L	C	0.0000
28	P	C	0.2826
29	P	C	-0.3995
30	T	C	0.0000
31	N	C	-1.8556
32	V	C	-1.1557
33	G	C	-1.4534
34	S	C	-1.0047
35	N	C	-1.0758
36	T	C	-0.3958
37	Y	C	0.6757
1	K	D	-1.0825
2	C	D	0.1234
3	N	D	0.0000
4	T	D	-0.1042
5	A	D	0.0000
6	T	D	-0.3690
7	C	D	-0.5054
8	A	D	0.0000
9	T	D	0.0000
10	Q	D	-1.1717
11	R	D	-2.1304
12	L	D	0.0000
13	A	D	0.0000
14	N	D	-1.7427
15	F	D	-1.6481
16	L	D	0.0000
17	V	D	-1.5289
18	R	D	-2.2914
19	S	D	0.0000
20	S	D	0.0000
21	N	D	-1.9693
22	N	D	0.0000
23	L	D	-0.2267
24	G	D	0.0000
25	P	D	0.0000
26	V	D	0.0000
27	L	D	0.0000
28	P	D	0.0000
29	P	D	0.0000
30	T	D	0.0000
31	N	D	-1.2079
32	V	D	0.0000
33	G	D	-1.3063
34	S	D	-0.9014
35	N	D	-1.2369
36	T	D	-0.2066
37	Y	D	0.7273
1	K	E	-1.0836
2	C	E	-0.0296
3	N	E	0.0000
4	T	E	-0.5387
5	A	E	0.0000
6	T	E	0.0000
7	C	E	-0.6734
8	A	E	0.0000
9	T	E	0.0000
10	Q	E	-1.6759
11	R	E	-2.1848
12	L	E	0.0000
13	A	E	0.0000
14	N	E	-1.6801
15	F	E	-1.2523
16	L	E	0.0000
17	V	E	-1.6521
18	R	E	-2.0071
19	S	E	0.0000
20	S	E	0.0000
21	N	E	-1.2420
22	N	E	-0.5191
23	L	E	0.0000
24	G	E	0.0000
25	P	E	0.0000
26	V	E	1.1898
27	L	E	0.0000
28	P	E	0.0000
29	P	E	-0.5331
30	T	E	0.0000
31	N	E	-1.7563
32	V	E	0.0000
33	G	E	-1.5262
34	S	E	-1.1741
35	N	E	-1.2651
36	T	E	-0.4156
37	Y	E	0.6215
1	K	F	-1.0349
2	C	F	-0.1981
3	N	F	-0.3716
4	T	F	-0.6190
5	A	F	0.0000
6	T	F	0.0000
7	C	F	-0.2551
8	A	F	-0.2543
9	T	F	0.0000
10	Q	F	-0.7117
11	R	F	-0.4990
12	L	F	-0.1773
13	A	F	0.0000
14	N	F	-0.6246
15	F	F	0.1040
16	L	F	0.0000
17	V	F	-0.6492
18	R	F	-0.5365
19	S	F	0.3149
20	S	F	0.0000
21	N	F	0.0000
22	N	F	-0.0190
23	L	F	1.2146
24	G	F	0.7478
25	P	F	0.0000
26	V	F	2.2494
27	L	F	0.0000
28	P	F	0.8229
29	P	F	-0.0187
30	T	F	-0.3773
31	N	F	-1.3663
32	V	F	0.0000
33	G	F	-1.2814
34	S	F	-1.0191
35	N	F	-1.0321
36	T	F	-0.2838
37	Y	F	0.4694
1	K	G	-1.7748
2	C	G	-1.1034
3	N	G	-1.2558
4	T	G	-0.7316
5	A	G	-0.4245
6	T	G	-0.5501
7	C	G	-0.9600
8	A	G	0.0000
9	T	G	-0.7791
10	Q	G	-1.7019
11	R	G	-2.0447
12	L	G	0.0000
13	A	G	-1.3962
14	N	G	-2.2717
15	F	G	0.0000
16	L	G	0.0000
17	V	G	-1.7769
18	R	G	-2.9712
19	S	G	0.0000
20	S	G	-1.2557
21	N	G	-1.9050
22	N	G	-2.2226
23	L	G	-0.4625
24	G	G	0.0689
25	P	G	0.9665
26	V	G	2.3156
27	L	G	1.3886
28	P	G	0.0000
29	P	G	0.6195
30	T	G	-0.1211
31	N	G	0.0000
32	V	G	0.7033
33	G	G	-0.5645
34	S	G	-0.5388
35	N	G	-0.8708
36	T	G	-0.1250
37	Y	G	0.8368
1	K	H	-1.4125
2	C	H	-0.5183
3	N	H	-0.4498
4	T	H	-0.3272
5	A	H	-0.3654
6	T	H	0.0000
7	C	H	-0.3906
8	A	H	0.0000
9	T	H	-0.5696
10	Q	H	-0.8228
11	R	H	-1.3195
12	L	H	0.0000
13	A	H	0.0000
14	N	H	-1.5965
15	F	H	0.0000
16	L	H	0.0000
17	V	H	0.0000
18	R	H	-3.1466
19	S	H	0.0000
20	S	H	0.0000
21	N	H	-2.8332
22	N	H	-2.4194
23	L	H	0.0000
24	G	H	0.0000
25	P	H	0.0000
26	V	H	1.4830
27	L	H	0.0000
28	P	H	0.2213
29	P	H	-0.4322
30	T	H	-1.0079
31	N	H	-1.8767
32	V	H	-0.8204
33	G	H	-1.0663
34	S	H	-0.8996
35	N	H	-1.1292
36	T	H	-0.1692
37	Y	H	0.5940
1	K	I	-1.4274
2	C	I	-0.5482
3	N	I	-0.3666
4	T	I	-0.2975
5	A	I	-0.3384
6	T	I	-0.4210
7	C	I	-0.4432
8	A	I	-0.5346
9	T	I	-0.5445
10	Q	I	-0.8016
11	R	I	-1.3553
12	L	I	-0.9488
13	A	I	0.0000
14	N	I	-1.5953
15	F	I	0.0000
16	L	I	0.0000
17	V	I	-1.5935
18	R	I	-2.2912
19	S	I	0.0000
20	S	I	0.0000
21	N	I	-2.3607
22	N	I	-1.9034
23	L	I	-0.8036
24	G	I	0.0000
25	P	I	0.0000
26	V	I	1.2337
27	L	I	0.0000
28	P	I	0.0376
29	P	I	-0.6985
30	T	I	-1.0008
31	N	I	-2.0399
32	V	I	-0.7908
33	G	I	-1.0087
34	S	I	-0.8559
35	N	I	-1.1013
36	T	I	-0.1568
37	Y	I	0.6075
1	K	J	-1.5004
2	C	J	-0.4363
3	N	J	-0.2550
4	T	J	-0.0486
5	A	J	-0.2698
6	T	J	-0.2605
7	C	J	-0.4019
8	A	J	-0.5554
9	T	J	-0.5236
10	Q	J	-0.8168
11	R	J	-1.2955
12	L	J	0.0000
13	A	J	0.0000
14	N	J	-1.2907
15	F	J	0.0000
16	L	J	0.0000
17	V	J	-1.3530
18	R	J	-2.0424
19	S	J	0.0000
20	S	J	0.0000
21	N	J	-1.6787
22	N	J	-1.6024
23	L	J	0.0000
24	G	J	0.0000
25	P	J	0.0000
26	V	J	1.2525
27	L	J	0.6892
28	P	J	0.2733
29	P	J	-0.5202
30	T	J	-0.9659
31	N	J	-1.8152
32	V	J	-0.5702
33	G	J	-0.9228
34	S	J	-0.8249
35	N	J	-1.0802
36	T	J	-0.1819
37	Y	J	0.7869
1	K	K	-1.2375
2	C	K	-0.1838
3	N	K	-0.1130
4	T	K	-0.1114
5	A	K	-0.2135
6	T	K	-0.3238
7	C	K	-0.4180
8	A	K	-0.6402
9	T	K	-0.6794
10	Q	K	-0.9662
11	R	K	-1.6009
12	L	K	0.0000
13	A	K	0.0000
14	N	K	-1.6913
15	F	K	0.0000
16	L	K	0.0000
17	V	K	0.0000
18	R	K	-2.0645
19	S	K	0.0000
20	S	K	0.0000
21	N	K	-1.6738
22	N	K	-1.6040
23	L	K	0.0000
24	G	K	-0.0148
25	P	K	0.0000
26	V	K	1.2389
27	L	K	0.0000
28	P	K	0.2618
29	P	K	-0.4014
30	T	K	-0.8211
31	N	K	-1.4463
32	V	K	-0.4130
33	G	K	-0.8667
34	S	K	-0.7815
35	N	K	-1.0506
36	T	K	-0.1487
37	Y	K	0.6552
1	K	L	-1.3582
2	C	L	-0.4361
3	N	L	-0.2951
4	T	L	-0.2677
5	A	L	-0.3898
6	T	L	-0.3941
7	C	L	-0.3600
8	A	L	-0.4850
9	T	L	-0.5921
10	Q	L	-1.0082
11	R	L	-1.4835
12	L	L	0.0000
13	A	L	0.0000
14	N	L	-1.4341
15	F	L	0.0000
16	L	L	0.0000
17	V	L	-1.3885
18	R	L	-1.9527
19	S	L	0.0000
20	S	L	0.0000
21	N	L	-1.6279
22	N	L	-1.6207
23	L	L	0.0000
24	G	L	0.0681
25	P	L	0.0000
26	V	L	1.3009
27	L	L	0.6266
28	P	L	0.0524
29	P	L	-0.7274
30	T	L	-0.9272
31	N	L	-1.3235
32	V	L	-0.5830
33	G	L	-0.9546
34	S	L	-0.8278
35	N	L	-1.0936
36	T	L	-0.1540
37	Y	L	0.5818
1	K	M	-1.4383
2	C	M	-0.3091
3	N	M	-0.2508
4	T	M	-0.1004
5	A	M	-0.1206
6	T	M	-0.2218
7	C	M	-0.3916
8	A	M	-0.3291
9	T	M	-0.4662
10	Q	M	-0.8860
11	R	M	-1.1872
12	L	M	0.0000
13	A	M	0.0000
14	N	M	-1.5407
15	F	M	0.0000
16	L	M	0.0000
17	V	M	-1.7173
18	R	M	-2.7456
19	S	M	0.0000
20	S	M	0.0000
21	N	M	-1.9094
22	N	M	-1.7209
23	L	M	0.0000
24	G	M	-0.0475
25	P	M	0.0000
26	V	M	1.3555
27	L	M	0.6789
28	P	M	-0.0152
29	P	M	-0.2839
30	T	M	-0.8089
31	N	M	-1.2342
32	V	M	-0.1985
33	G	M	-0.7252
34	S	M	-0.7222
35	N	M	-1.0380
36	T	M	-0.1439
37	Y	M	0.7847
1	K	N	-1.4258
2	C	N	-0.6033
3	N	N	-0.3523
4	T	N	-0.1576
5	A	N	-0.1862
6	T	N	-0.4141
7	C	N	-0.4666
8	A	N	-0.2056
9	T	N	-0.5071
10	Q	N	-0.8646
11	R	N	-1.2383
12	L	N	-0.6928
13	A	N	0.0000
14	N	N	-1.3963
15	F	N	-0.8306
16	L	N	0.0000
17	V	N	0.0000
18	R	N	-2.3940
19	S	N	0.0000
20	S	N	0.0000
21	N	N	-2.4022
22	N	N	0.0000
23	L	N	0.0000
24	G	N	0.2510
25	P	N	0.0000
26	V	N	1.4389
27	L	N	0.7076
28	P	N	-0.2477
29	P	N	-0.8699
30	T	N	-0.8322
31	N	N	-1.2601
32	V	N	-0.3103
33	G	N	-0.8095
34	S	N	-0.7491
35	N	N	-1.0512
36	T	N	-0.1028
37	Y	N	0.5865
1	K	O	-1.5535
2	C	O	-0.5650
3	N	O	-0.5275
4	T	O	-0.3954
5	A	O	-0.2594
6	T	O	-0.3305
7	C	O	-0.5398
8	A	O	-0.3196
9	T	O	-0.4062
10	Q	O	-0.8569
11	R	O	-1.2719
12	L	O	-0.4720
13	A	O	0.0000
14	N	O	-1.1985
15	F	O	-1.0198
16	L	O	0.0000
17	V	O	-1.4924
18	R	O	-2.5295
19	S	O	0.0000
20	S	O	0.0000
21	N	O	-2.5589
22	N	O	-2.5290
23	L	O	0.0000
24	G	O	0.0597
25	P	O	0.0000
26	V	O	2.4260
27	L	O	1.3628
28	P	O	0.1540
29	P	O	-0.4347
30	T	O	-0.5856
31	N	O	-1.1789
32	V	O	-0.4661
33	G	O	-0.8450
34	S	O	-0.8030
35	N	O	-1.0806
36	T	O	-0.2041
37	Y	O	0.7425
1	K	P	-1.5495
2	C	P	-0.5594
3	N	P	-0.4300
4	T	P	-0.4438
5	A	P	-0.5074
6	T	P	-0.5209
7	C	P	-0.5077
8	A	P	-0.5145
9	T	P	-0.5868
10	Q	P	-0.9214
11	R	P	-1.6195
12	L	P	-0.9708
13	A	P	0.0000
14	N	P	-1.3564
15	F	P	0.0000
16	L	P	0.0000
17	V	P	-1.6303
18	R	P	-2.9583
19	S	P	0.0000
20	S	P	0.0000
21	N	P	-2.9182
22	N	P	-2.8933
23	L	P	0.0000
24	G	P	-0.5155
25	P	P	1.1208
26	V	P	2.2556
27	L	P	1.5754
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26	V	X	2.5664
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