Project name: Hg binding

Chain sequence(s)	A: SAAFDALLARCAALAKERGLDPEAIRARLRALLASLSPEERAAVEARIAAALAEHAADPLRLCLAFCEIAREIARRVGAPAEEVALLEAWAAELQARIAA
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	Yes

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:13)
[INFO]       Auto_mut: Residue number 11 from chain A and a score of 0.000 omitted from automated  
                       muatation (excluded by the user).                                           (00:01:13)
[INFO]       Auto_mut: Residue number 63 from chain A and a score of 0.000 omitted from automated  
                       muatation (excluded by the user).                                           (00:01:13)
[INFO]       Auto_mut: Residue number 67 from chain A and a score of 0.000 omitted from automated  
                       muatation (excluded by the user).                                           (00:01:13)
[CRITICAL]   Auto_mut: Couldn't find residues suitable for automated mutations (exceeding a        
                       threshold of -0.20). No automated mutations performed.                      (00:01:13)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:13)

• Minimal score value: -3.5423
• Maximal score value: 0.0
• Average score: -1.2449
• Total score value: -124.4895

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	S	A	-0.5315
2	A	A	-0.3614
3	A	A	-0.4813
4	F	A	0.0000
5	D	A	-1.3355
6	A	A	-0.8041
7	L	A	0.0000
8	L	A	0.0000
9	A	A	-1.2503
10	R	A	-1.7553
11	C	A	0.0000
12	A	A	-1.8077
13	A	A	-1.6166
14	L	A	-1.5045
15	A	A	0.0000
16	K	A	-3.4487
17	E	A	-3.3836
18	R	A	-3.0751
19	G	A	-2.5020
20	L	A	-2.3812
21	D	A	-3.2015
22	P	A	-2.3018
23	E	A	-2.6697
24	A	A	-1.8828
25	I	A	-1.5913
26	R	A	-2.2264
27	A	A	-1.5062
28	R	A	-1.6365
29	L	A	0.0000
30	R	A	-1.5349
31	A	A	-0.8724
32	L	A	0.0000
33	L	A	0.0000
34	A	A	-0.5995
35	S	A	-0.5736
36	L	A	0.0000
37	S	A	-1.1502
38	P	A	-1.5270
39	E	A	-2.3723
40	E	A	-1.7463
41	R	A	-1.7344
42	A	A	-1.4129
43	A	A	-1.2903
44	V	A	-1.3092
45	E	A	-1.1550
46	A	A	-0.9913
47	R	A	-1.7803
48	I	A	0.0000
49	A	A	-0.7720
50	A	A	-1.0453
51	A	A	0.0000
52	L	A	-1.0100
53	A	A	-0.9270
54	E	A	-1.9936
55	H	A	-1.4452
56	A	A	-0.9845
57	A	A	-0.6866
58	D	A	-1.3651
59	P	A	-1.1125
60	L	A	-1.1461
61	R	A	-1.8329
62	L	A	0.0000
63	C	A	0.0000
64	L	A	-0.9973
65	A	A	-0.8179
66	F	A	0.0000
67	C	A	0.0000
68	E	A	-1.8494
69	I	A	-1.3560
70	A	A	0.0000
71	R	A	-2.8055
72	E	A	-3.2971
73	I	A	0.0000
74	A	A	0.0000
75	R	A	-3.5423
76	R	A	-3.2077
77	V	A	-1.4493
78	G	A	-1.4093
79	A	A	-1.3396
80	P	A	-1.0606
81	A	A	-1.2154
82	E	A	-1.9317
83	E	A	-1.4473
84	V	A	0.0000
85	A	A	-1.0211
86	L	A	-0.5103
87	L	A	0.0000
88	E	A	-2.0045
89	A	A	-1.0598
90	W	A	0.0000
91	A	A	-1.7471
92	A	A	-1.6406
93	E	A	-2.7326
94	L	A	0.0000
95	Q	A	-1.9561
96	A	A	-1.6955
97	R	A	-2.3515
98	I	A	-1.1994
99	A	A	-0.6968
100	A	A	-0.5224