Project name: query_structure

Chain sequence(s)	A: IKSLFAVIIGGSVGCTLRWLLSTKFNSLFPNLPPGTLVVNLLAGLIIGTMLAYFLRQPHLDPFWKLMITTGLCGGLSTFSTFSVEVFALLQAGNYIWALTSVLVHVIGSLIMTALGFFIITILF; C: SVSSVPTKLEVVAATPTSLLISWDAPAVTVVHYVITYGETGGNSPVQEFTVPGSKSTATISGLKPGVDYTITVYTMYYSYSDLYSYSSPISINYRT; B: MIKSLFAVIIGGSVGCTLRWLLSTKFNSLFPNLPPGTLVVNLLAGLIIGTMLAYFLRQPHLDPFWKLMITTGLCGGLSTFSTFSVEVFALLQAGNYIWALTSVLVHVIGSLIMTALGFFIITILFA; D: SVSSVPTKLEVVAATPTSLLISWDAPAVTVVHYVITYGETGGNSPVQEFTVPGSKSTATISGLKPGVDYTITVYTMYYSYSDLYSYSSPISINYRT
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                                          (00:02:58)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:01)

• Minimal score value: -2.5751
• Maximal score value: 4.3945
• Average score: 0.2541
• Total score value: 112.3244

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
2	I	A	1.6590
3	K	A	0.2077
4	S	A	1.0612
5	L	A	1.8416
6	F	A	2.4649
7	A	A	0.0000
8	V	A	0.0000
9	I	A	2.3555
10	I	A	2.3093
11	G	A	0.0000
12	G	A	0.0000
13	S	A	2.0931
14	V	A	2.3267
15	G	A	0.0000
16	C	A	0.0000
17	T	A	1.4913
18	L	A	1.4100
19	R	A	0.0000
20	W	A	0.6589
21	L	A	0.6916
22	L	A	0.6337
23	S	A	0.0000
24	T	A	-0.1740
25	K	A	-0.8332
26	F	A	0.9997
27	N	A	0.0000
28	S	A	1.0533
29	L	A	2.0949
30	F	A	1.7800
31	P	A	0.8307
32	N	A	0.4342
33	L	A	0.0000
34	P	A	0.0000
35	P	A	0.8952
36	G	A	0.0000
37	T	A	0.0000
38	L	A	1.0401
39	V	A	1.5715
40	V	A	0.0000
41	N	A	0.0000
42	L	A	1.6691
43	L	A	1.2085
44	A	A	0.0000
45	G	A	0.0000
46	L	A	1.3419
47	I	A	0.8837
48	I	A	0.0000
49	G	A	0.0000
50	T	A	1.1243
51	M	A	0.4570
52	L	A	0.0000
53	A	A	0.0000
54	Y	A	0.5008
55	F	A	0.0000
56	L	A	0.0000
57	R	A	-0.3539
58	Q	A	-0.9640
59	P	A	-0.9945
60	H	A	-1.2826
61	L	A	-0.3004
62	D	A	-0.3531
63	P	A	-0.1966
64	F	A	1.0186
65	W	A	1.4273
66	K	A	0.5292
67	L	A	0.9139
68	M	A	1.8154
69	I	A	1.3024
70	T	A	0.0000
71	T	A	0.0000
72	G	A	0.0000
73	L	A	1.2474
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	0.0000
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	1.1282
92	Q	A	-0.1133
93	A	A	0.0000
94	G	A	-0.0247
95	N	A	0.8468
96	Y	A	2.4421
97	I	A	2.9469
98	W	A	1.9716
99	A	A	0.0000
100	L	A	2.2928
101	T	A	1.7564
102	S	A	0.0000
103	V	A	1.6355
104	L	A	2.0658
105	V	A	2.0336
106	H	A	0.0000
107	V	A	0.0000
108	I	A	2.7943
109	G	A	2.1854
110	S	A	0.0000
111	L	A	1.9940
112	I	A	2.7936
113	M	A	2.1662
114	T	A	0.0000
115	A	A	1.8310
116	L	A	2.6853
117	G	A	0.0000
118	F	A	0.0000
119	F	A	3.5037
120	I	A	3.7178
121	I	A	3.2293
122	T	A	3.3069
123	I	A	4.3945
124	L	A	4.1617
125	F	A	3.6504
1	M	B	1.4238
2	I	B	1.4699
3	K	B	-0.0396
4	S	B	0.9154
5	L	B	1.7907
6	F	B	2.3221
7	A	B	0.0000
8	V	B	0.0000
9	I	B	2.5380
10	I	B	2.6573
11	G	B	0.0000
12	G	B	0.0000
13	S	B	2.2218
14	V	B	2.3770
15	G	B	0.0000
16	C	B	0.0000
17	T	B	1.6913
18	L	B	1.6427
19	R	B	0.0000
20	W	B	1.0459
21	L	B	1.4365
22	L	B	1.0719
23	S	B	0.0000
24	T	B	-0.0230
25	K	B	-0.4610
26	F	B	1.4457
27	N	B	0.0000
28	S	B	1.1058
29	L	B	2.1565
30	F	B	1.7862
31	P	B	0.8415
32	N	B	0.4443
33	L	B	0.0000
34	P	B	0.0000
35	P	B	0.9972
36	G	B	0.0000
37	T	B	0.0000
38	L	B	0.9416
39	V	B	1.6146
40	V	B	0.0000
41	N	B	0.0000
42	L	B	1.6914
43	L	B	1.3098
44	A	B	0.0000
45	G	B	0.0000
46	L	B	1.5383
47	I	B	1.0210
48	I	B	0.0000
49	G	B	0.0000
50	T	B	1.0329
51	M	B	0.2780
52	L	B	0.0000
53	A	B	0.0000
54	Y	B	0.4517
55	F	B	0.0000
56	L	B	-0.4337
57	R	B	-0.8119
58	Q	B	-1.2824
59	P	B	-1.2577
60	H	B	-1.6474
61	L	B	-1.1140
62	D	B	-1.4686
63	P	B	-0.7952
64	F	B	0.1379
65	W	B	0.6023
66	K	B	0.0147
67	L	B	0.5397
68	M	B	1.6137
69	I	B	1.2107
70	T	B	0.0000
71	T	B	0.0000
72	G	B	0.0000
73	L	B	1.3288
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	1.2237
92	Q	B	-0.0586
93	A	B	-0.2991
94	G	B	0.1870
95	N	B	1.0347
96	Y	B	2.5509
97	I	B	2.9881
98	W	B	2.0060
99	A	B	0.0000
100	L	B	2.3950
101	T	B	1.7561
102	S	B	0.0000
103	V	B	1.4110
104	L	B	2.0916
105	V	B	1.9744
106	H	B	0.0000
107	V	B	0.0000
108	I	B	2.6655
109	G	B	2.0092
110	S	B	0.0000
111	L	B	1.8745
112	I	B	2.4298
113	M	B	2.0283
114	T	B	0.0000
115	A	B	1.5871
116	L	B	2.1947
117	G	B	0.0000
118	F	B	0.0000
119	F	B	2.7127
120	I	B	3.1288
121	I	B	0.0000
122	T	B	2.7019
123	I	B	4.0265
124	L	B	3.9001
125	F	B	3.4140
126	A	B	1.9952
1	S	C	0.1142
2	V	C	0.7881
3	S	C	0.2227
4	S	C	0.4411
5	V	C	0.4637
6	P	C	0.0000
7	T	C	-1.5395
8	K	C	-2.5207
9	L	C	0.0000
10	E	C	-1.4336
11	V	C	0.4627
12	V	C	1.7345
13	A	C	1.0182
14	A	C	0.3807
15	T	C	-0.1594
16	P	C	-1.0541
17	T	C	-0.9867
18	S	C	-0.4960
19	L	C	0.0000
20	L	C	0.9482
21	I	C	0.0000
22	S	C	-0.7468
23	W	C	0.0000
24	D	C	-2.5494
25	A	C	-1.2083
26	P	C	-0.1560
27	A	C	0.3941
28	V	C	0.6418
29	T	C	0.0206
30	V	C	0.0000
31	V	C	0.0000
32	H	C	-0.5299
33	Y	C	0.0000
34	V	C	0.0000
35	I	C	0.0000
36	T	C	-0.5320
37	Y	C	-0.3982
38	G	C	0.0000
39	E	C	-1.8730
40	T	C	-1.4099
41	G	C	-1.4239
42	G	C	-1.4007
43	N	C	-1.6153
44	S	C	-1.0184
45	P	C	-0.5119
46	V	C	0.2207
47	Q	C	-1.2047
48	E	C	-1.6699
49	F	C	-0.5196
50	T	C	-0.2224
51	V	C	0.0000
52	P	C	-0.9455
53	G	C	-0.9856
54	S	C	-1.2548
55	K	C	-1.8633
56	S	C	-1.3361
57	T	C	-0.5986
58	A	C	0.0000
59	T	C	0.1300
60	I	C	0.0000
61	S	C	-0.6485
62	G	C	-0.9987
63	L	C	0.0000
64	K	C	-2.3654
65	P	C	-1.6271
66	G	C	-1.4519
67	V	C	-1.6309
68	D	C	-2.1963
69	Y	C	0.0000
70	T	C	-0.7669
71	I	C	0.0000
72	T	C	-0.2887
73	V	C	0.0000
74	Y	C	0.3826
75	T	C	0.0000
76	M	C	0.0000
77	Y	C	0.2768
78	Y	C	0.0000
79	S	C	-0.1878
80	Y	C	-0.2856
81	S	C	-0.5989
82	D	C	-1.0729
83	L	C	0.0000
84	Y	C	0.0000
85	S	C	-0.1428
86	Y	C	0.7072
87	S	C	0.4912
88	S	C	0.0866
89	P	C	0.0886
90	I	C	0.0809
91	S	C	-0.5326
92	I	C	-0.5788
93	N	C	-1.7044
94	Y	C	-1.4289
95	R	C	-2.5751
96	T	C	-1.6836
1	S	D	-0.0959
2	V	D	0.8668
3	S	D	0.2308
4	S	D	0.3927
5	V	D	0.4332
6	P	D	0.0000
7	T	D	-1.3006
8	K	D	-2.3776
9	L	D	0.0000
10	E	D	-1.7738
11	V	D	0.1570
12	V	D	1.5562
13	A	D	0.9154
14	A	D	0.3859
15	T	D	-0.1761
16	P	D	-1.0576
17	T	D	-0.9553
18	S	D	-0.5239
19	L	D	0.0000
20	L	D	0.7942
21	I	D	0.0000
22	S	D	-0.7123
23	W	D	0.0000
24	D	D	-1.6713
25	A	D	-0.7299
26	P	D	0.0000
27	A	D	0.4715
28	V	D	0.6477
29	T	D	0.0083
30	V	D	0.0000
31	V	D	0.0000
32	H	D	-0.5206
33	Y	D	0.0000
34	V	D	0.0000
35	I	D	0.0000
36	T	D	0.0000
37	Y	D	-0.2622
38	G	D	0.0000
39	E	D	-1.0818
40	T	D	-0.9948
41	G	D	-1.1568
42	G	D	-1.4180
43	N	D	-1.5196
44	S	D	-0.7160
45	P	D	-0.1364
46	V	D	0.4658
47	Q	D	-1.0828
48	E	D	-1.6720
49	F	D	-0.5241
50	T	D	-0.2436
51	V	D	0.0000
52	P	D	-0.9309
53	G	D	-0.9188
54	S	D	-1.0650
55	K	D	-1.4561
56	S	D	-0.9533
57	T	D	-0.4380
58	A	D	0.0000
59	T	D	0.0350
60	I	D	0.0000
61	S	D	-0.6286
62	G	D	-1.0074
63	L	D	0.0000
64	K	D	-2.2269
65	P	D	-1.6420
66	G	D	-1.3065
67	V	D	-1.2074
68	D	D	-1.8104
69	Y	D	0.0000
70	T	D	-0.6156
71	I	D	0.0000
72	T	D	-0.2922
73	V	D	0.0000
74	Y	D	0.3545
75	T	D	0.0000
76	M	D	0.0000
77	Y	D	0.3082
78	Y	D	0.0000
79	S	D	-0.1498
80	Y	D	-0.1095
81	S	D	-0.4352
82	D	D	-0.9861
83	L	D	0.0000
84	Y	D	0.0000
85	S	D	0.0196
86	Y	D	0.8325
87	S	D	0.4834
88	S	D	0.0722
89	P	D	0.0953
90	I	D	0.0964
91	S	D	-0.6061
92	I	D	-0.7272
93	N	D	-1.6560
94	Y	D	-1.2810
95	R	D	-2.3562
96	T	D	-1.5445