Project name: query_structure

Chain sequence(s)	A: MIKSLFAVIIGGSVGCTLRWLLSTKFNSLFPNLPPGTLVVNLLAGLIIGTALAYFLRQPHLDPFWKLMITTGLCGGLSTFSTFSVEVFALLQAGNYIWALTSVLVHVIGSLIMTALGFFIITILF; C: SVSSVPTKLEVVAATPTSLLISWDAPAVTVIFYVITYGETGGNSPVQEFTVPGSKSTATISGLKPGVDYTITVYATYYASNSGWYEYGSPISINYRT; B: MIKSLFAVIIGGSVGCTLRWLLSTKFNSLFPNLPPGTLVVNLLAGLIIGTALAYFLRQPHLDPFWKLMITTGLCGGLSTFSTFSVEVFALLQAGNYIWALTSVLVHVIGSLIMTALGFFIITILF; D: SSVPTKLEVVAATPTSLLISWDAPAVTVIFYVITYGETGGNSPVQEFTVPGSKSTATISGLKPGVDYTITVYATYYASNSGWYEYGSPISINYRT
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]                                                (00:00:00)
[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                                        (00:00:00)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:02:38)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:42)

• Minimal score value: -2.5963
• Maximal score value: 4.2683
• Average score: 0.2439
• Total score value: 107.7873

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	M	A	1.9884
2	I	A	2.5461
3	K	A	0.8513
4	S	A	1.5212
5	L	A	2.3132
6	F	A	2.7332
7	A	A	0.0000
8	V	A	0.0000
9	I	A	2.7091
10	I	A	2.9317
11	G	A	0.0000
12	G	A	0.0000
13	S	A	2.4248
14	V	A	2.5771
15	G	A	0.0000
16	C	A	0.0000
17	T	A	1.4426
18	L	A	1.3027
19	R	A	0.0000
20	W	A	0.6790
21	L	A	0.7396
22	L	A	0.5731
23	S	A	0.2112
24	T	A	-0.2619
25	K	A	-0.8270
26	F	A	0.9139
27	N	A	0.0000
28	S	A	1.1404
29	L	A	2.1998
30	F	A	1.9691
31	P	A	0.9420
32	N	A	0.4148
33	L	A	0.0000
34	P	A	0.0000
35	P	A	0.8455
36	G	A	0.0000
37	T	A	0.0000
38	L	A	0.9096
39	V	A	1.2147
40	V	A	0.0000
41	N	A	0.0000
42	L	A	1.5505
43	L	A	1.1952
44	A	A	0.0000
45	G	A	0.0000
46	L	A	1.6973
47	I	A	1.1042
48	I	A	0.0000
49	G	A	0.0000
50	T	A	1.1428
51	A	A	0.0000
52	L	A	0.0000
53	A	A	0.0000
54	Y	A	0.4130
55	F	A	0.0000
56	L	A	0.0000
57	R	A	-0.6442
58	Q	A	-1.3770
59	P	A	-1.3858
60	H	A	-1.7405
61	L	A	-1.1660
62	D	A	-1.6959
63	P	A	-0.7164
64	F	A	0.1060
65	W	A	0.6004
66	K	A	0.0000
67	L	A	0.0000
68	M	A	1.6438
69	I	A	1.2913
70	T	A	0.0000
71	T	A	0.0000
72	G	A	0.0000
73	L	A	1.3866
74	C	A	0.0000
75	G	A	0.0000
76	G	A	0.0000
77	L	A	0.0000
78	S	A	0.0000
79	T	A	0.0000
80	F	A	0.0000
81	S	A	0.0000
82	T	A	-0.0162
83	F	A	0.0000
84	S	A	0.0000
85	V	A	0.0000
86	E	A	0.0000
87	V	A	0.0000
88	F	A	0.0000
89	A	A	0.0000
90	L	A	0.0000
91	L	A	0.9558
92	Q	A	0.0054
93	A	A	-0.2450
94	G	A	0.0593
95	N	A	1.0587
96	Y	A	2.6597
97	I	A	3.1802
98	W	A	2.2255
99	A	A	0.0000
100	L	A	2.9950
101	T	A	2.0339
102	S	A	0.0000
103	V	A	1.5541
104	L	A	2.0453
105	V	A	1.9902
106	H	A	0.0000
107	V	A	0.0000
108	I	A	2.3611
109	G	A	1.8576
110	S	A	0.0000
111	L	A	1.7928
112	I	A	2.4577
113	M	A	2.0416
114	T	A	0.0000
115	A	A	1.7075
116	L	A	2.3879
117	G	A	0.0000
118	F	A	0.0000
119	F	A	3.3002
120	I	A	3.8675
121	I	A	3.2741
122	T	A	3.2464
123	I	A	4.2683
124	L	A	4.1240
125	F	A	3.6484
1	M	B	1.5807
2	I	B	1.8435
3	K	B	0.1237
4	S	B	1.1137
5	L	B	1.8791
6	F	B	2.4804
7	A	B	0.0000
8	V	B	0.0000
9	I	B	2.6980
10	I	B	2.8140
11	G	B	0.0000
12	G	B	0.0000
13	S	B	2.3660
14	V	B	2.3601
15	G	B	0.0000
16	C	B	0.0000
17	T	B	1.3957
18	L	B	1.2226
19	R	B	0.0000
20	W	B	0.6512
21	L	B	0.6953
22	L	B	0.5411
23	S	B	0.0000
24	T	B	-0.3731
25	K	B	-0.9247
26	F	B	0.7850
27	N	B	0.0000
28	S	B	0.6280
29	L	B	1.8544
30	F	B	1.7364
31	P	B	0.7532
32	N	B	0.4269
33	L	B	0.0000
34	P	B	0.0000
35	P	B	0.8324
36	G	B	0.0000
37	T	B	0.0000
38	L	B	1.0125
39	V	B	1.4391
40	V	B	0.0000
41	N	B	0.0000
42	L	B	1.6257
43	L	B	1.1605
44	A	B	0.0000
45	G	B	0.0000
46	L	B	1.5196
47	I	B	0.9484
48	I	B	0.0000
49	G	B	0.0000
50	T	B	1.1158
51	A	B	0.0000
52	L	B	0.0000
53	A	B	0.0000
54	Y	B	0.5128
55	F	B	0.0000
56	L	B	0.0000
57	R	B	-1.6039
58	Q	B	-1.7992
59	P	B	-1.6532
60	H	B	-1.8626
61	L	B	-1.1049
62	D	B	-1.4927
63	P	B	-0.5785
64	F	B	0.2191
65	W	B	0.6859
66	K	B	0.0000
67	L	B	0.0000
68	M	B	1.5429
69	I	B	0.8679
70	T	B	0.0000
71	T	B	0.3059
72	G	B	0.0000
73	L	B	1.2011
74	C	B	0.0000
75	G	B	0.0000
76	G	B	0.0000
77	L	B	0.0000
78	S	B	0.0000
79	T	B	0.0000
80	F	B	0.0000
81	S	B	0.0000
82	T	B	0.0000
83	F	B	0.0000
84	S	B	0.0000
85	V	B	0.0000
86	E	B	0.0000
87	V	B	0.0000
88	F	B	0.0000
89	A	B	0.0000
90	L	B	0.0000
91	L	B	0.9889
92	Q	B	0.0417
93	A	B	-0.2641
94	G	B	0.0448
95	N	B	1.0821
96	Y	B	2.6838
97	I	B	3.1866
98	W	B	2.2404
99	A	B	0.0000
100	L	B	3.0114
101	T	B	2.0403
102	S	B	0.0000
103	V	B	1.5869
104	L	B	2.0574
105	V	B	1.8023
106	H	B	0.0000
107	V	B	0.0000
108	I	B	2.4868
109	G	B	2.0283
110	S	B	0.0000
111	L	B	2.0401
112	I	B	2.8902
113	M	B	2.2164
114	T	B	0.0000
115	A	B	1.7987
116	L	B	2.3850
117	G	B	0.0000
118	F	B	0.0000
119	F	B	3.0754
120	I	B	3.3320
121	I	B	3.0273
122	T	B	2.9736
123	I	B	4.0895
124	L	B	4.0758
125	F	B	3.3511
1	S	C	0.7942
2	V	C	1.9728
3	S	C	0.8720
4	S	C	0.6556
5	V	C	0.6325
6	P	C	0.0000
7	T	C	-1.4960
8	K	C	-2.5529
9	L	C	0.0000
10	E	C	-1.8212
11	V	C	0.1569
12	V	C	1.5586
13	A	C	0.9352
14	A	C	0.5144
15	T	C	-0.2104
16	P	C	-1.0650
17	T	C	-0.8859
18	S	C	-0.4390
19	L	C	0.0000
20	L	C	0.8464
21	I	C	0.0000
22	S	C	-0.9641
23	W	C	0.0000
24	D	C	-2.5813
25	A	C	-1.2043
26	P	C	0.0000
27	A	C	0.5638
28	V	C	0.0000
29	T	C	0.0000
30	V	C	0.0000
31	I	C	0.0000
32	F	C	0.1369
33	Y	C	0.0000
34	V	C	0.0000
35	I	C	0.0000
36	T	C	-0.5975
37	Y	C	-0.3563
38	G	C	-0.5377
39	E	C	-1.2273
40	T	C	-1.0249
41	G	C	-1.2513
42	G	C	-1.1831
43	N	C	-1.5845
44	S	C	-0.7878
45	P	C	-0.2627
46	V	C	0.3855
47	Q	C	-1.1229
48	E	C	-1.7166
49	F	C	-0.5370
50	T	C	0.0112
51	V	C	-0.1685
52	P	C	-0.6660
53	G	C	-0.6606
54	S	C	-1.1775
55	K	C	-2.0490
56	S	C	-1.4065
57	T	C	-0.7519
58	A	C	0.0000
59	T	C	0.1508
60	I	C	0.0000
61	S	C	-0.6023
62	G	C	-0.9808
63	L	C	0.0000
64	K	C	-1.9640
65	P	C	-1.5622
66	G	C	-1.3801
67	V	C	-1.2107
68	D	C	-1.8076
69	Y	C	0.0000
70	T	C	-0.6573
71	I	C	0.0000
72	T	C	-0.3025
73	V	C	0.0000
74	Y	C	0.4522
75	A	C	0.0000
76	T	C	0.0000
77	Y	C	0.1564
78	Y	C	0.0000
79	A	C	0.0000
80	S	C	0.0000
81	N	C	-0.3371
82	S	C	-0.5528
83	G	C	0.0000
84	W	C	0.0000
85	Y	C	0.0000
86	E	C	-0.6091
87	Y	C	0.0451
88	G	C	0.0770
89	S	C	0.0236
90	P	C	0.1593
91	I	C	0.1429
92	S	C	-0.5711
93	I	C	-0.6969
94	N	C	-1.6423
95	Y	C	-1.3604
96	R	C	-2.4075
97	T	C	-1.4641
3	S	D	-0.0468
4	S	D	0.2095
5	V	D	0.2414
6	P	D	0.0000
7	T	D	-1.4894
8	K	D	-2.5280
9	L	D	0.0000
10	E	D	-1.7806
11	V	D	0.2555
12	V	D	1.6040
13	A	D	0.9491
14	A	D	0.5164
15	T	D	-0.2063
16	P	D	-1.0894
17	T	D	-0.9845
18	S	D	-0.4870
19	L	D	0.0000
20	L	D	0.8797
21	I	D	0.0000
22	S	D	-0.9180
23	W	D	0.0000
24	D	D	-2.5963
25	A	D	-1.1689
26	P	D	-0.1778
27	A	D	0.2716
28	V	D	0.5457
29	T	D	0.0000
30	V	D	0.0000
31	I	D	0.0000
32	F	D	0.1686
33	Y	D	0.0000
34	V	D	0.0000
35	I	D	0.0000
36	T	D	-0.5812
37	Y	D	-0.3573
38	G	D	0.0000
39	E	D	-1.3684
40	T	D	-1.0990
41	G	D	-1.2913
42	G	D	-1.2517
43	N	D	-1.6064
44	S	D	-0.8680
45	P	D	-0.3236
46	V	D	0.3396
47	Q	D	-1.1698
48	E	D	-1.7166
49	F	D	-0.5356
50	T	D	0.0287
51	V	D	-0.1346
52	P	D	-0.5677
53	G	D	-0.6411
54	S	D	-1.1672
55	K	D	-2.0373
56	S	D	-1.4067
57	T	D	-0.7299
58	A	D	0.0000
59	T	D	0.1676
60	I	D	0.0000
61	S	D	-0.6463
62	G	D	-1.0663
63	L	D	0.0000
64	K	D	-2.3043
65	P	D	-1.6259
66	G	D	-1.3422
67	V	D	-1.2869
68	D	D	-1.7616
69	Y	D	0.0000
70	T	D	-0.6722
71	I	D	0.0000
72	T	D	-0.4529
73	V	D	0.0000
74	Y	D	0.4491
75	A	D	0.0000
76	T	D	0.0000
77	Y	D	0.2830
78	Y	D	0.0000
79	A	D	0.0000
80	S	D	0.0000
81	N	D	-0.4795
82	S	D	-0.6245
83	G	D	-0.2259
84	W	D	0.0000
85	Y	D	0.0000
86	E	D	-0.4717
87	Y	D	0.2669
88	G	D	0.0000
89	S	D	0.0224
90	P	D	0.1063
91	I	D	0.1243
92	S	D	-0.5510
93	I	D	-0.7312
94	N	D	-1.6665
95	Y	D	-1.3679
96	R	D	-2.3804
97	T	D	-1.5693