Project name: query_structure

Chain sequence(s)	A: MAWLILIIAGIFEVVWAIALKYSNGFTRLIPSMITLIGMLISFYLLSQATKTLPIGTAYAIWTGIGALGAVICGIIFFKEPLTALRIVFMILLLTGIIGLKATS; C: SVPTKLEVVAATPTSLLISWDAGHWWEWVTYYRITYGETGGNSPVQEFTVPGYSSTATISGLKPGVDYTITVYAPTSDYGSPISINYRT; B: MAWLILIIAGIFEVVWAIALKYSNGFTRLIPSMITLIGMLISFYLLSQATKTLPIGTAYAIWTGIGALGAVICGIIFFKEPLTALRIVFMILLLTGIIGLKATS; D: PTKLEVVAATPTSLLISWDAGHWWEWVTYYRITYGETGGNSPVQEFTVPGYSSTATISGLKPGVDYTITVYAPTSDYGSPISINYRT
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                                          (00:02:41)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:44)

• Minimal score value: -2.3915
• Maximal score value: 3.5807
• Average score: 0.2539
• Total score value: 97.5162

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	B	1.7275
2	A	B	1.0909
3	W	B	1.4201
4	L	B	2.3606
5	I	B	1.9988
6	L	B	0.0000
7	I	B	2.0465
8	I	B	2.0666
9	A	B	0.0000
10	G	B	0.0000
11	I	B	2.0278
12	F	B	2.2998
13	E	B	1.2370
14	V	B	1.1345
15	V	B	1.7064
16	W	B	1.9972
17	A	B	0.7724
18	I	B	0.7449
19	A	B	0.0000
20	L	B	0.8281
21	K	B	-0.7040
22	Y	B	0.8681
23	S	B	0.0000
24	N	B	-0.8433
25	G	B	-0.5664
26	F	B	0.6240
27	T	B	0.0000
28	R	B	0.3664
29	L	B	0.0000
30	I	B	1.2971
31	P	B	1.4639
32	S	B	0.0000
33	M	B	1.8860
34	I	B	2.8786
35	T	B	0.0000
36	L	B	3.1305
37	I	B	3.5807
38	G	B	0.0000
39	M	B	2.7745
40	L	B	3.4239
41	I	B	2.7690
42	S	B	0.0000
43	F	B	1.6840
44	Y	B	2.2781
45	L	B	1.7229
46	L	B	0.0000
47	S	B	0.0000
48	Q	B	-0.2459
49	A	B	0.0000
50	T	B	0.0000
51	K	B	-1.6336
52	T	B	-0.7655
53	L	B	0.0000
54	P	B	-0.4318
55	I	B	0.0000
56	G	B	0.0000
57	T	B	0.0000
58	A	B	0.0000
59	Y	B	0.0000
60	A	B	0.0000
61	I	B	0.0000
62	W	B	0.0000
63	T	B	0.0569
64	G	B	0.0000
65	I	B	0.9038
66	G	B	0.0000
67	A	B	0.0000
68	L	B	0.9907
69	G	B	0.8854
70	A	B	0.8838
71	V	B	0.0000
72	I	B	2.1740
73	C	B	2.0097
74	G	B	0.0000
75	I	B	1.9399
76	I	B	3.2356
77	F	B	3.0548
78	F	B	1.5700
79	K	B	-0.2560
80	E	B	0.1048
81	P	B	0.1576
82	L	B	1.7597
83	T	B	1.4883
84	A	B	1.7122
85	L	B	2.5609
86	R	B	0.0000
87	I	B	2.9134
88	V	B	3.0977
89	F	B	2.5515
90	M	B	2.5324
91	I	B	3.3498
92	L	B	2.6460
93	L	B	0.0000
94	L	B	2.5150
95	T	B	1.8425
96	G	B	0.0000
97	I	B	0.0000
98	I	B	2.1035
99	G	B	0.0000
100	L	B	0.0000
101	K	B	-0.0081
102	A	B	0.3715
103	T	B	0.2883
104	S	B	-0.4439
1	M	A	1.7963
2	A	A	1.0850
3	W	A	2.0395
4	L	A	2.3139
5	I	A	1.8694
6	L	A	0.0000
7	I	A	2.4171
8	I	A	2.1662
9	A	A	0.0000
10	G	A	0.0000
11	I	A	2.2832
12	F	A	2.3293
13	E	A	0.0000
14	V	A	1.4614
15	V	A	1.4480
16	W	A	0.0000
17	A	A	0.0000
18	I	A	0.0000
19	A	A	0.0000
20	L	A	0.0000
21	K	A	-0.4169
22	Y	A	0.3168
23	S	A	0.0000
24	N	A	-1.4525
25	G	A	-0.5965
26	F	A	0.3298
27	T	A	0.0234
28	R	A	0.2130
29	L	A	1.1061
30	I	A	1.5519
31	P	A	1.2717
32	S	A	0.0000
33	M	A	1.7590
34	I	A	1.9592
35	T	A	0.0000
36	L	A	2.4344
37	I	A	2.8026
38	G	A	0.0000
39	M	A	0.0000
40	L	A	3.0990
41	I	A	2.5698
42	S	A	0.0000
43	F	A	1.9942
44	Y	A	2.0905
45	L	A	1.5067
46	L	A	0.0000
47	S	A	-0.0991
48	Q	A	-1.0701
49	A	A	0.0000
50	T	A	-0.3243
51	K	A	-1.8030
52	T	A	-0.6291
53	L	A	0.0065
54	P	A	0.4285
55	I	A	1.4049
56	G	A	0.9413
57	T	A	0.7784
58	A	A	0.0000
59	Y	A	1.2174
60	A	A	0.0000
61	I	A	1.2664
62	W	A	0.0000
63	T	A	0.0000
64	G	A	0.9831
65	I	A	1.5329
66	G	A	0.0000
67	A	A	0.0000
68	L	A	1.4932
69	G	A	1.2999
70	A	A	0.0000
71	V	A	0.0000
72	I	A	2.0200
73	C	A	1.8242
74	G	A	0.0000
75	I	A	1.6468
76	I	A	2.5720
77	F	A	2.4430
78	F	A	1.0999
79	K	A	-0.0622
80	E	A	0.0000
81	P	A	0.5351
82	L	A	1.9458
83	T	A	1.5808
84	A	A	1.7016
85	L	A	2.6044
86	R	A	0.0000
87	I	A	2.7274
88	V	A	2.7832
89	F	A	2.5051
90	M	A	0.0000
91	I	A	2.8057
92	L	A	2.2104
93	L	A	0.0000
94	L	A	0.0000
95	T	A	0.9543
96	G	A	0.0000
97	I	A	0.0000
98	I	A	0.9874
99	G	A	0.0000
100	L	A	0.0000
101	K	A	0.4156
102	A	A	0.4585
103	T	A	0.2707
104	S	A	0.0239
4	S	C	-0.7138
5	V	C	0.0000
6	P	C	0.0000
7	T	C	-1.4039
8	K	C	-2.2951
9	L	C	0.0000
10	E	C	-1.7718
11	V	C	0.0830
12	V	C	1.5101
13	A	C	0.8680
14	A	C	0.3045
15	T	C	-0.3496
16	P	C	-1.0778
17	T	C	-0.9328
18	S	C	-0.5152
19	L	C	0.0000
20	L	C	0.7256
21	I	C	0.0000
22	S	C	-0.4857
23	W	C	0.0000
24	D	C	-1.5339
25	A	C	-0.3588
26	G	C	-0.4449
27	H	C	-0.2807
28	W	C	1.3028
29	W	C	1.3102
30	E	C	0.3012
31	W	C	0.7488
32	V	C	0.0000
33	T	C	0.5149
34	Y	C	0.3941
35	Y	C	0.0000
36	R	C	-0.9559
37	I	C	0.0000
38	T	C	-0.7963
39	Y	C	-0.6938
40	G	C	-1.3141
41	E	C	-2.2566
42	T	C	-1.4802
43	G	C	-1.4945
44	G	C	-1.5802
45	N	C	-1.9243
46	S	C	-1.1702
47	P	C	-0.9222
48	V	C	-0.7058
49	Q	C	-1.4009
50	E	C	-1.9161
51	F	C	-0.7145
52	T	C	-0.4565
53	V	C	0.0000
54	P	C	0.2009
55	G	C	0.0000
56	Y	C	1.4717
57	S	C	0.4840
58	S	C	0.0596
59	T	C	0.0686
60	A	C	0.0000
61	T	C	0.2655
62	I	C	0.0000
63	S	C	-0.6562
64	G	C	-1.0487
65	L	C	0.0000
66	K	C	-2.3129
67	P	C	-1.5288
68	G	C	-1.2006
69	V	C	-1.2339
70	D	C	-1.8463
71	Y	C	0.0000
72	T	C	-0.9158
73	I	C	0.0000
74	T	C	-0.3374
75	V	C	0.0000
76	Y	C	-0.1125
77	A	C	0.0000
78	P	C	-0.4812
79	T	C	-0.9881
80	S	C	-1.1819
81	D	C	-2.1384
82	Y	C	0.0000
83	G	C	-0.8873
84	S	C	-0.6047
85	P	C	-0.2326
86	I	C	0.0156
87	S	C	-0.4923
88	I	C	-0.6372
89	N	C	-1.6969
90	Y	C	-1.3578
91	R	C	-2.3685
92	T	C	-1.4674
6	P	D	-0.8995
7	T	D	-1.5432
8	K	D	-2.3915
9	L	D	0.0000
10	E	D	-1.2551
11	V	D	0.4096
12	V	D	1.6661
13	A	D	0.9670
14	A	D	0.3219
15	T	D	-0.1810
16	P	D	-1.0680
17	T	D	-0.9572
18	S	D	-0.5378
19	L	D	0.0000
20	L	D	0.8717
21	I	D	0.0000
22	S	D	-0.4857
23	W	D	0.0000
24	D	D	-1.9667
25	A	D	-0.8858
26	G	D	-1.1137
27	H	D	-0.6125
28	W	D	1.0138
29	W	D	1.0388
30	E	D	-0.4918
31	W	D	0.3794
32	V	D	0.0000
33	T	D	0.8279
34	Y	D	0.7375
35	Y	D	0.0000
36	R	D	-0.5929
37	I	D	0.0000
38	T	D	0.0000
39	Y	D	-0.4968
40	G	D	-0.8873
41	E	D	-1.8185
42	T	D	-1.2170
43	G	D	-1.4332
44	G	D	-1.6592
45	N	D	-1.7049
46	S	D	-1.0267
47	P	D	-0.5014
48	V	D	0.1922
49	Q	D	-1.2530
50	E	D	-1.8296
51	F	D	-0.7170
52	T	D	-0.1898
53	V	D	0.4184
54	P	D	0.5310
55	G	D	0.0000
56	Y	D	1.4974
57	S	D	0.6586
58	S	D	0.0296
59	T	D	0.1267
60	A	D	0.0000
61	T	D	0.2825
62	I	D	0.0000
63	S	D	-0.6538
64	G	D	-1.0219
65	L	D	0.0000
66	K	D	-2.2840
67	P	D	-1.5406
68	G	D	-1.2284
69	V	D	-1.2301
70	D	D	-1.7468
71	Y	D	0.0000
72	T	D	-0.7563
73	I	D	0.0000
74	T	D	-0.3566
75	V	D	0.0000
76	Y	D	0.0419
77	A	D	-0.2089
78	P	D	-0.1955
79	T	D	-0.8339
80	S	D	-1.0733
81	D	D	-1.7895
82	Y	D	-0.9246
83	G	D	-0.7899
84	S	D	-0.6323
85	P	D	-0.2611
86	I	D	-0.1586
87	S	D	-0.5221
88	I	D	-0.5322
89	N	D	-1.4412
90	Y	D	-1.1011
91	R	D	-2.3409
92	T	D	-1.3710