Project name: test run

Chain sequence(s)	A: CIKALRAKIQALAQAIEALHAEIEALEAEIEALHAEIEALEAEIEANEAEIEALHAEIEALEAEIEALHAEIEALEAEIEALHAEIQALAQAIKALRAKGP; C: CIKALRAKIQALAQAIEALHAEIEALEAEIEALHAEIEALEAEIEANEAEIEALHAEIEALEAEIEALHAEIEALEAEIEALHAEIQALAQAIKALRAKGP; B: CIKALRAKIQALAQAIEALHAEIEALEAEIEALHAEIEALEAEIEANEAEIEALHAEIEALEAEIEALHAEIEALEAEIEALHAEIQALAQAIKALRAKGP
Selected Chain(s)	A,C,B
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                                          (00:09:26)
[INFO]       Main:     Simulation completed successfully.                                          (00:09:28)

• Minimal score value: -3.9598
• Maximal score value: 0.4412
• Average score: -1.875
• Total score value: -568.1139

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	C	A	0.4324
2	I	A	0.2134
3	K	A	-1.8010
4	A	A	-1.4719
5	L	A	0.0000
6	R	A	-2.9321
7	A	A	-2.1292
8	K	A	-2.8226
9	I	A	0.0000
10	Q	A	-2.5370
11	A	A	-1.8179
12	L	A	0.0000
13	A	A	-1.8031
14	Q	A	-2.2827
15	A	A	-1.6448
16	I	A	0.0000
17	E	A	-2.4512
18	A	A	-1.6744
19	L	A	0.0000
20	H	A	-2.0316
21	A	A	-1.7547
22	E	A	-2.1961
23	I	A	0.0000
24	E	A	-3.1054
25	A	A	-2.4854
26	L	A	0.0000
27	E	A	-3.8224
28	A	A	-2.9753
29	E	A	-3.7603
30	I	A	0.0000
31	E	A	-3.4875
32	A	A	-2.5685
33	L	A	0.0000
34	H	A	-2.9570
35	A	A	-2.4240
36	E	A	-2.9528
37	I	A	0.0000
38	E	A	-3.3165
39	A	A	-2.5861
40	L	A	0.0000
41	E	A	-3.7002
42	A	A	-2.7398
43	E	A	-3.2063
44	I	A	0.0000
45	E	A	-3.5712
46	A	A	-2.6226
47	N	A	0.0000
48	E	A	-3.7238
49	A	A	-2.6434
50	E	A	-2.9885
51	I	A	0.0000
52	E	A	-3.2230
53	A	A	-2.3170
54	L	A	0.0000
55	H	A	-2.7848
56	A	A	-2.3591
57	E	A	-3.0455
58	I	A	0.0000
59	E	A	-3.2884
60	A	A	-2.6874
61	L	A	0.0000
62	E	A	-3.5369
63	A	A	-2.6833
64	E	A	-3.5918
65	I	A	0.0000
66	E	A	-3.4261
67	A	A	-2.5939
68	L	A	0.0000
69	H	A	-3.0631
70	A	A	-2.3795
71	E	A	-3.2833
72	I	A	0.0000
73	E	A	-3.2768
74	A	A	-2.6221
75	L	A	0.0000
76	E	A	-3.3276
77	A	A	-2.4120
78	E	A	-3.1954
79	I	A	0.0000
80	E	A	-3.2589
81	A	A	-2.3401
82	L	A	0.0000
83	H	A	-2.8707
84	A	A	-1.9267
85	E	A	-2.6517
86	I	A	0.0000
87	Q	A	-2.3397
88	A	A	-1.7151
89	L	A	0.0000
90	A	A	-1.7747
91	Q	A	-2.3783
92	A	A	-1.8844
93	I	A	0.0000
94	K	A	-2.8619
95	A	A	-2.2075
96	L	A	-2.2422
97	R	A	-3.0018
98	A	A	-2.1393
99	K	A	-2.6623
100	G	A	-1.8120
101	P	A	-1.5246
1	C	B	0.4280
2	I	B	0.2023
3	K	B	-1.7767
4	A	B	-1.4081
5	L	B	0.0000
6	R	B	-2.8136
7	A	B	-2.0012
8	K	B	-2.5254
9	I	B	0.0000
10	Q	B	-2.3996
11	A	B	-1.6994
12	L	B	0.0000
13	A	B	-1.7212
14	Q	B	-2.2427
15	A	B	-1.6267
16	I	B	0.0000
17	E	B	-2.4252
18	A	B	-1.6140
19	L	B	0.0000
20	H	B	-1.8252
21	A	B	-1.5504
22	E	B	-2.1220
23	I	B	0.0000
24	E	B	-2.4037
25	A	B	-1.9754
26	L	B	0.0000
27	E	B	-2.8826
28	A	B	-2.1714
29	E	B	-2.6955
30	I	B	0.0000
31	E	B	-3.0096
32	A	B	-2.0780
33	L	B	0.0000
34	H	B	-2.5773
35	A	B	-2.1701
36	E	B	-2.8215
37	I	B	0.0000
38	E	B	-3.1733
39	A	B	-2.5164
40	L	B	0.0000
41	E	B	-3.4887
42	A	B	-2.6077
43	E	B	-3.1197
44	I	B	0.0000
45	E	B	-3.2638
46	A	B	-2.4685
47	N	B	0.0000
48	E	B	-3.1258
49	A	B	-2.4282
50	E	B	-3.0468
51	I	B	0.0000
52	E	B	-2.9409
53	A	B	-2.0814
54	L	B	0.0000
55	H	B	-2.3147
56	A	B	-1.9780
57	E	B	-2.4400
58	I	B	0.0000
59	E	B	-3.0675
60	A	B	-2.3619
61	L	B	0.0000
62	E	B	-3.6378
63	A	B	-2.4786
64	E	B	-2.9448
65	I	B	0.0000
66	E	B	-3.2430
67	A	B	-2.3089
68	L	B	0.0000
69	H	B	-2.8734
70	A	B	-2.4218
71	E	B	-3.1887
72	I	B	0.0000
73	E	B	-3.4914
74	A	B	-2.8482
75	L	B	0.0000
76	E	B	-3.9532
77	A	B	-2.8779
78	E	B	-3.8104
79	I	B	0.0000
80	E	B	-3.4657
81	A	B	-2.5217
82	L	B	0.0000
83	H	B	-2.8271
84	A	B	-1.8333
85	E	B	-2.4640
86	I	B	0.0000
87	Q	B	-2.2724
88	A	B	-1.6436
89	L	B	0.0000
90	A	B	-1.7740
91	Q	B	-2.3621
92	A	B	-1.8782
93	I	B	0.0000
94	K	B	-2.8596
95	A	B	-2.1992
96	L	B	-2.2429
97	R	B	-2.9759
98	A	B	-2.1218
99	K	B	-2.6442
100	G	B	-1.9673
101	P	B	-1.4745
1	C	C	0.4412
2	I	C	0.2134
3	K	C	-1.8563
4	A	C	-1.5463
5	L	C	0.0000
6	R	C	-2.9680
7	A	C	-2.2909
8	K	C	-3.1285
9	I	C	0.0000
10	Q	C	-2.5678
11	A	C	-1.9242
12	L	C	0.0000
13	A	C	-1.7700
14	Q	C	-2.3052
15	A	C	-1.6355
16	I	C	0.0000
17	E	C	-2.4623
18	A	C	-1.7379
19	L	C	0.0000
20	H	C	-1.9608
21	A	C	-1.8706
22	E	C	-2.6111
23	I	C	0.0000
24	E	C	-3.0938
25	A	C	-2.5259
26	L	C	0.0000
27	E	C	-3.6559
28	A	C	-2.7472
29	E	C	-3.3227
30	I	C	0.0000
31	E	C	-3.1595
32	A	C	-2.2247
33	L	C	0.0000
34	H	C	-2.4133
35	A	C	-2.2122
36	E	C	-2.9576
37	I	C	0.0000
38	E	C	-3.2843
39	A	C	-2.6872
40	L	C	0.0000
41	E	C	-3.8208
42	A	C	-2.9137
43	E	C	-3.6983
44	I	C	0.0000
45	E	C	-3.4183
46	A	C	-2.6757
47	N	C	-2.9853
48	E	C	-3.1277
49	A	C	-2.3041
50	E	C	-2.8629
51	I	C	0.0000
52	E	C	-2.8859
53	A	C	-2.0587
54	L	C	0.0000
55	H	C	-2.2592
56	A	C	-2.0550
57	E	C	-2.6793
58	I	C	0.0000
59	E	C	-3.1713
60	A	C	-2.5799
61	L	C	0.0000
62	E	C	-3.7450
63	A	C	-2.7720
64	E	C	-3.5195
65	I	C	0.0000
66	E	C	-3.2178
67	A	C	-2.3827
68	L	C	0.0000
69	H	C	-2.4736
70	A	C	-2.0213
71	E	C	-2.7667
72	I	C	0.0000
73	E	C	-3.3069
74	A	C	-2.6462
75	L	C	0.0000
76	E	C	-3.9598
77	A	C	-2.8794
78	E	C	-3.7311
79	I	C	0.0000
80	E	C	-3.5433
81	A	C	-2.5764
82	L	C	0.0000
83	H	C	-2.9265
84	A	C	-1.9440
85	E	C	-2.6779
86	I	C	0.0000
87	Q	C	-2.3216
88	A	C	-1.7137
89	L	C	0.0000
90	A	C	-1.7505
91	Q	C	-2.3801
92	A	C	-1.8871
93	I	C	0.0000
94	K	C	-2.8513
95	A	C	-2.0222
96	L	C	-2.2759
97	R	C	-2.9837
98	A	C	-2.1237
99	K	C	-2.6088
100	G	C	-1.9181
101	P	C	-1.4604