Project name: query_structure

Chain sequence(s)	A: HHQELCTKGDDALVTELECIRLRISPETNAAFDNAVQQLNCLNRACAYRKMCATNNLEQAMSVYFTNEQIKEIHDAATACDPEAHHEHDH
Selected Chain(s)	A
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 A 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                                          (00:01:06)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:06)

• Minimal score value: -4.4112
• Maximal score value: 1.8016
• Average score: -1.3244
• Total score value: -119.1963

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	H	A	-2.1692
2	H	A	-2.4746
3	Q	A	-2.5762
4	E	A	-2.7794
5	L	A	-1.4285
6	C	A	0.0000
7	T	A	-2.0832
8	K	A	-2.4497
9	G	A	-2.4701
10	D	A	-2.6821
11	D	A	-2.6062
12	A	A	-1.6891
13	L	A	0.0000
14	V	A	-0.3895
15	T	A	-0.8501
16	E	A	0.0000
17	L	A	-0.7597
18	E	A	-1.4997
19	C	A	-0.6239
20	I	A	-1.2966
21	R	A	-2.4567
22	L	A	-0.6980
23	R	A	-2.1726
24	I	A	-1.4691
25	S	A	-1.2906
26	P	A	-1.6644
27	E	A	-1.2827
28	T	A	0.0000
29	N	A	-2.5989
30	A	A	-1.0829
31	A	A	0.0000
32	F	A	0.0000
33	D	A	-2.2824
34	N	A	-1.4760
35	A	A	0.0000
36	V	A	0.0000
37	Q	A	-2.1806
38	Q	A	-1.9134
39	L	A	-1.3192
40	N	A	-1.5479
41	C	A	-0.1737
42	L	A	0.3132
43	N	A	-0.4707
44	R	A	-1.4810
45	A	A	0.0000
46	C	A	-0.3799
47	A	A	0.0000
48	Y	A	-0.9778
49	R	A	-1.2743
50	K	A	-1.8415
51	M	A	-1.3950
52	C	A	-0.7282
53	A	A	-1.3797
54	T	A	-1.4176
55	N	A	-2.1573
56	N	A	-1.9527
57	L	A	0.0000
58	E	A	-1.0982
59	Q	A	-1.1935
60	A	A	-0.2882
61	M	A	0.0000
62	S	A	0.3100
63	V	A	1.8016
64	Y	A	1.5824
65	F	A	0.0000
66	T	A	-0.9560
67	N	A	-2.2251
68	E	A	-3.3624
69	Q	A	-2.1442
70	I	A	-2.1110
71	K	A	-3.3632
72	E	A	-3.2358
73	I	A	0.0000
74	H	A	-2.4366
75	D	A	0.0000
76	A	A	0.0000
77	A	A	0.0000
78	T	A	-0.4067
79	A	A	-0.3993
80	C	A	-0.4842
81	D	A	-1.2116
82	P	A	-1.9092
83	E	A	-2.4655
84	A	A	-1.7156
85	H	A	-2.8706
86	H	A	-3.7551
87	E	A	-4.4112
88	H	A	-3.3744
89	D	A	-3.5679
90	H	A	-2.3254