Project name: Marija

Chain sequence(s)	A: ALTELEKALNSIIDVYHKYSLIKGNFHAVYRDDLKKLLETECPQYIRKKGADVWFKELDINTDGAVNFQEFLILVIKMGVAAHKKSHEE; C: ALTELEKALNSIIDVYHKYSLIKGNFHAVYRDDLKKLLETECPQYIRKKGADVWFKELDINTDGAVNFQEFLILVIKMGVAAHKKSHEESHKE; B: ALTELEKALNSIIDVYHKYSLIKGNFHAVYRDDLKKLLETECPQYIRKKGADVWFKELDINTDGAVNFQEFLILVIKMGVAAHKKSHEESHKE; D: ALTELEKALNSIIDVYHKYSLIKGNFHAVYRDDLKKLLETECPQYIRKKGADVWFKELDINTDGAVNFQEFLILVIKMGVAAHKKSHEESHKE
Selected Chain(s)	A,C,B,D
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:07)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:07)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:07)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:07)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:07)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:09:06)
[INFO]       Main:     Simulation completed successfully.                                          (00:09:09)

• Minimal score value: -4.9913
• Maximal score value: 1.2431
• Average score: -1.1623
• Total score value: -427.7085

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	A	A	0.4335
2	L	A	0.2777
3	T	A	-0.6924
4	E	A	-2.1123
5	L	A	0.0000
6	E	A	-1.3706
7	K	A	-2.2703
8	A	A	0.0000
9	L	A	0.0000
10	N	A	-1.7791
11	S	A	-2.1667
12	I	A	0.0000
13	I	A	0.0000
14	D	A	-2.7951
15	V	A	0.0000
16	Y	A	0.0000
17	H	A	-0.9779
18	K	A	-1.5134
19	Y	A	0.0000
20	S	A	0.0000
21	L	A	1.1499
22	I	A	1.1154
23	K	A	-0.3924
24	G	A	-0.8103
25	N	A	-0.8124
26	F	A	0.7619
27	H	A	-0.2888
28	A	A	-0.6438
29	V	A	0.0000
30	Y	A	-1.7969
31	R	A	-3.3858
32	D	A	-3.0240
33	D	A	0.0000
34	L	A	0.0000
35	K	A	-3.8376
36	K	A	-3.3320
37	L	A	0.0000
38	L	A	0.0000
39	E	A	-3.0660
40	T	A	-1.8150
41	E	A	0.0000
42	C	A	0.0000
43	P	A	-1.0305
44	Q	A	-2.0906
45	Y	A	-1.0419
46	I	A	0.0000
47	R	A	-2.7831
48	K	A	-2.5973
49	K	A	-2.0375
50	G	A	-1.9585
51	A	A	-3.0114
52	D	A	-2.8615
53	V	A	-1.3282
54	W	A	0.0000
55	F	A	0.0000
56	K	A	-2.3031
57	E	A	-1.2858
58	L	A	0.0000
59	D	A	0.0000
60	I	A	0.4386
61	N	A	-1.1666
62	T	A	-1.3533
63	D	A	-2.0067
64	G	A	-1.5930
65	A	A	0.0000
66	V	A	0.0000
67	N	A	-1.0310
68	F	A	0.0000
69	Q	A	-1.2009
70	E	A	0.0000
71	F	A	0.0000
72	L	A	0.0000
73	I	A	-0.0007
74	L	A	0.0000
75	V	A	0.0000
76	I	A	0.2268
77	K	A	-0.6965
78	M	A	0.0000
79	G	A	0.0000
80	V	A	-0.7486
81	A	A	-0.9708
82	A	A	-1.1226
83	H	A	0.0000
84	K	A	-2.7525
85	K	A	-3.2201
86	S	A	-2.5911
87	H	A	-2.9678
88	E	A	-3.9446
89	E	A	-3.4666
1	A	B	0.3200
2	L	B	0.3539
3	T	B	-0.7614
4	E	B	-2.3760
5	L	B	0.0000
6	E	B	-1.4076
7	K	B	-2.3208
8	A	B	0.0000
9	L	B	0.0000
10	N	B	-1.7528
11	S	B	-2.0146
12	I	B	0.0000
13	I	B	0.0000
14	D	B	-2.7314
15	V	B	0.0000
16	Y	B	0.0000
17	H	B	-1.0091
18	K	B	-1.5311
19	Y	B	0.0000
20	S	B	0.0000
21	L	B	1.2282
22	I	B	1.2431
23	K	B	-0.1049
24	G	B	-0.6884
25	N	B	-0.7963
26	F	B	0.7274
27	H	B	-0.2054
28	A	B	-0.6188
29	V	B	0.0000
30	Y	B	-1.9637
31	R	B	-3.6957
32	D	B	-3.6173
33	D	B	0.0000
34	L	B	0.0000
35	K	B	-3.9526
36	K	B	-3.4406
37	L	B	0.0000
38	L	B	0.0000
39	E	B	-3.2894
40	T	B	-1.8066
41	E	B	0.0000
42	C	B	0.0000
43	P	B	-1.0841
44	Q	B	-2.2339
45	Y	B	-1.2400
46	I	B	0.0000
47	R	B	-3.1150
48	K	B	-3.0735
49	K	B	-2.5162
50	G	B	-2.0894
51	A	B	-3.1205
52	D	B	-2.8886
53	V	B	-1.2051
54	W	B	0.0000
55	F	B	0.0000
56	K	B	-2.1669
57	E	B	-0.8866
58	L	B	0.0000
59	D	B	0.0000
60	I	B	0.5024
61	N	B	-1.0999
62	T	B	-1.3627
63	D	B	-2.0637
64	G	B	-1.7041
65	A	B	0.0000
66	V	B	0.0000
67	N	B	-1.0645
68	F	B	0.0000
69	Q	B	-1.2277
70	E	B	0.0000
71	F	B	0.0000
72	L	B	0.0000
73	I	B	0.0750
74	L	B	0.0000
75	V	B	0.0000
76	I	B	0.3350
77	K	B	-0.4920
78	M	B	0.0000
79	G	B	0.0000
80	V	B	-0.7141
81	A	B	-0.8581
82	A	B	-1.2168
83	H	B	0.0000
84	K	B	-2.8859
85	K	B	-3.0757
86	S	B	-2.6292
87	H	B	-2.8747
88	E	B	-3.7543
89	E	B	-3.7950
90	S	B	-2.8367
91	H	B	-2.9724
92	K	B	-3.3473
93	E	B	-3.1763
1	A	C	0.3976
2	L	C	0.5511
3	T	C	-0.6889
4	E	C	-2.4172
5	L	C	0.0000
6	E	C	-1.3523
7	K	C	-2.2470
8	A	C	0.0000
9	L	C	0.0000
10	N	C	-1.7217
11	S	C	-1.9612
12	I	C	0.0000
13	I	C	0.0000
14	D	C	-2.6229
15	V	C	0.0000
16	Y	C	0.0000
17	H	C	-1.3045
18	K	C	-1.8023
19	Y	C	0.0000
20	S	C	0.0000
21	L	C	0.3158
22	I	C	0.9202
23	K	C	-0.4213
24	G	C	-1.7235
25	N	C	-1.8639
26	F	C	0.0000
27	H	C	-0.6165
28	A	C	0.0000
29	V	C	0.0000
30	Y	C	0.0000
31	R	C	-3.5494
32	D	C	-3.8768
33	D	C	0.0000
34	L	C	0.0000
35	K	C	-3.9862
36	K	C	-3.3741
37	L	C	0.0000
38	L	C	0.0000
39	E	C	-3.2983
40	T	C	-1.8062
41	E	C	0.0000
42	C	C	0.0000
43	P	C	-1.0631
44	Q	C	-2.1610
45	Y	C	-1.0814
46	I	C	0.0000
47	R	C	-3.0074
48	K	C	-2.9832
49	K	C	-2.4337
50	G	C	-2.1958
51	A	C	-3.1048
52	D	C	-2.7956
53	V	C	-1.2689
54	W	C	0.0000
55	F	C	0.0000
56	K	C	-2.5404
57	E	C	-2.1559
58	L	C	0.0000
59	D	C	-1.3671
60	I	C	0.1782
61	N	C	-0.9958
62	T	C	-1.5008
63	D	C	-2.0767
64	G	C	-1.9096
65	A	C	0.0000
66	V	C	0.0000
67	N	C	-1.0614
68	F	C	0.0000
69	Q	C	-0.6259
70	E	C	0.0000
71	F	C	0.0000
72	L	C	0.0000
73	I	C	0.2686
74	L	C	0.0000
75	V	C	0.0000
76	I	C	-0.0523
77	K	C	-0.9413
78	M	C	0.0000
79	G	C	0.0000
80	V	C	-0.9604
81	A	C	-1.1457
82	A	C	-1.5084
83	H	C	-2.3007
84	K	C	-3.2118
85	K	C	-3.5433
86	S	C	-2.9463
87	H	C	-3.6975
88	E	C	-4.9913
89	E	C	-4.5108
90	S	C	-2.8957
91	H	C	-3.4497
92	K	C	-3.8229
93	E	C	-3.6914
1	A	D	0.4557
2	L	D	0.6554
3	T	D	-0.3956
4	E	D	-1.7569
5	L	D	0.0000
6	E	D	-1.0908
7	K	D	-1.8431
8	A	D	0.0000
9	L	D	0.0000
10	N	D	-1.6567
11	S	D	-2.0804
12	I	D	0.0000
13	I	D	0.0000
14	D	D	-2.7235
15	V	D	0.0000
16	Y	D	0.0000
17	H	D	-1.4043
18	K	D	-1.9170
19	Y	D	0.0000
20	S	D	0.0000
21	L	D	-0.1245
22	I	D	0.1230
23	K	D	-1.2832
24	G	D	-2.1990
25	N	D	-2.2008
26	F	D	0.0000
27	H	D	-0.6620
28	A	D	0.0000
29	V	D	0.0000
30	Y	D	-1.9184
31	R	D	-3.0897
32	D	D	-2.5748
33	D	D	0.0000
34	L	D	0.0000
35	K	D	-3.3419
36	K	D	-2.7401
37	L	D	0.0000
38	L	D	0.0000
39	E	D	-3.0830
40	T	D	-1.7300
41	E	D	0.0000
42	C	D	0.0000
43	P	D	-0.9420
44	Q	D	-1.9703
45	Y	D	-0.7662
46	I	D	0.0000
47	R	D	-2.8055
48	K	D	-2.8672
49	K	D	-2.2657
50	G	D	-1.9362
51	A	D	-2.7278
52	D	D	-2.3182
53	V	D	-1.1493
54	W	D	0.0000
55	F	D	0.0000
56	K	D	-2.4907
57	E	D	-1.9892
58	L	D	0.0000
59	D	D	0.0000
60	I	D	0.2471
61	N	D	-0.9972
62	T	D	-1.5230
63	D	D	-2.3145
64	G	D	-2.0884
65	A	D	-1.6908
66	V	D	0.0000
67	N	D	-1.1975
68	F	D	0.0000
69	Q	D	-0.6078
70	E	D	0.0000
71	F	D	0.0000
72	L	D	0.0000
73	I	D	0.4701
74	L	D	0.0000
75	V	D	0.0000
76	I	D	-0.0023
77	K	D	-0.9195
78	M	D	0.0000
79	G	D	0.0000
80	V	D	-0.9657
81	A	D	-1.1061
82	A	D	-1.3380
83	H	D	-2.3308
84	K	D	-3.0863
85	K	D	-3.4848
86	S	D	-2.9057
87	H	D	-3.4657
88	E	D	-4.7789
89	E	D	-4.6171
90	S	D	-3.1065
91	H	D	-3.2316
92	K	D	-4.1135
93	E	D	-4.0312