Project name: Acylphosphatase

Chain sequence(s)	A: TLISVDYEIFGKVQGVFFRKHTQAEGKKLGLVGWVQNTDRGTVQGQLQGPISKVRHMQEWLETRGSPKSHIDKANFNNEKVILKLDYSDFQIVK
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                                          (00:01:26)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:26)

• Minimal score value: -3.7096
• Maximal score value: 1.0984
• Average score: -1.1784
• Total score value: -110.7687

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
5	T	A	0.7048
6	L	A	0.9055
7	I	A	0.0000
8	S	A	0.0000
9	V	A	0.0000
10	D	A	-1.8123
11	Y	A	0.0000
12	E	A	-1.2264
13	I	A	0.0000
14	F	A	-1.9799
15	G	A	-2.2025
16	K	A	-2.8213
17	V	A	0.0000
18	Q	A	-1.5144
19	G	A	-0.8994
20	V	A	0.0000
21	F	A	0.1819
22	F	A	0.0000
23	R	A	-2.3079
24	K	A	-2.1084
25	H	A	-1.5033
26	T	A	0.0000
27	Q	A	-2.3220
28	A	A	-2.1271
29	E	A	-2.2104
30	G	A	0.0000
31	K	A	-3.1714
32	K	A	-2.9005
33	L	A	0.0000
34	G	A	-1.9000
35	L	A	0.0000
36	V	A	-1.0138
37	G	A	0.0000
38	W	A	-0.3642
39	V	A	0.0000
40	Q	A	-1.3582
41	N	A	-2.2661
42	T	A	-2.2222
43	D	A	-2.9819
44	R	A	-2.9045
45	G	A	-2.2755
46	T	A	0.0000
47	V	A	0.0000
48	Q	A	-0.9878
49	G	A	0.0000
50	Q	A	-0.7831
51	L	A	0.0000
52	Q	A	0.0000
53	G	A	0.0000
54	P	A	0.1966
55	I	A	0.2832
56	S	A	-0.7442
57	K	A	-1.5023
58	V	A	0.0000
59	R	A	-2.0386
60	H	A	-2.3121
61	M	A	0.0000
62	Q	A	-2.4366
63	E	A	-3.4204
64	W	A	0.0000
65	L	A	0.0000
66	E	A	-3.7096
67	T	A	-2.9032
68	R	A	-3.0140
69	G	A	0.0000
70	S	A	0.0000
71	P	A	-1.2836
72	K	A	-2.1862
73	S	A	-2.2136
74	H	A	-3.0728
75	I	A	-2.9185
76	D	A	-3.2537
77	K	A	-3.0770
78	A	A	-2.1991
79	N	A	-1.4844
80	F	A	-1.6020
81	N	A	-2.6094
82	N	A	-2.7974
83	E	A	-2.6634
84	K	A	-1.5679
85	V	A	1.0332
86	I	A	0.7874
87	L	A	1.0984
88	K	A	-0.5576
89	L	A	-0.4539
90	D	A	-1.5797
91	Y	A	-1.0155
92	S	A	-0.9249
93	D	A	-1.8528
94	F	A	0.0000
95	Q	A	-1.4522
96	I	A	-0.9681
97	V	A	-0.3676
98	K	A	-1.6129