Project name: Chagasin WT

Chain sequence(s)	A: MSHKVTKAHNGATLTVAVGELVEIQLPSNPTTGFAWYFEGGTKESPNESMFTVENKYFPPDSKLLGAGGTEHFHVTVKAAGTHWVNLTYMRPWTGPSHDSERFTVYLKAN
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]                                                (00:00:01)
[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                                          (00:01:59)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:00)

• Minimal score value: -3.0989
• Maximal score value: 1.6632
• Average score: -0.6978
• Total score value: -76.7549

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	A	0.7615
2	S	A	-0.2206
3	H	A	-0.8968
4	K	A	-1.8910
5	V	A	0.0000
6	T	A	-1.3816
7	K	A	-1.6351
8	A	A	-1.0483
9	H	A	-1.4908
10	N	A	-1.9736
11	G	A	-1.1136
12	A	A	-0.5194
13	T	A	-0.1211
14	L	A	0.0124
15	T	A	-0.4258
16	V	A	0.0000
17	A	A	-0.2097
18	V	A	-0.0005
19	G	A	-0.3614
20	E	A	0.0280
21	L	A	0.0864
22	V	A	0.0000
23	E	A	-1.3069
24	I	A	0.0000
25	Q	A	-0.9692
26	L	A	0.0000
27	P	A	-0.4340
28	S	A	0.0000
29	N	A	-0.1864
30	P	A	-0.1852
31	T	A	0.0184
32	T	A	-0.1163
33	G	A	0.1097
34	F	A	0.4358
35	A	A	0.0000
36	W	A	0.0000
37	Y	A	-1.0103
38	F	A	0.0000
39	E	A	-2.4263
40	G	A	-1.5706
41	G	A	-1.1169
42	T	A	-1.4044
43	K	A	-2.1981
44	E	A	-3.0989
45	S	A	-2.3262
46	P	A	-1.9478
47	N	A	-1.9022
48	E	A	-2.7027
49	S	A	-1.5719
50	M	A	-0.9613
51	F	A	0.0000
52	T	A	-1.7081
53	V	A	-1.9117
54	E	A	-2.9449
55	N	A	-2.6550
56	K	A	-2.0842
57	Y	A	-0.2936
58	F	A	0.4463
59	P	A	-0.6077
60	P	A	-0.8789
61	D	A	-2.0114
62	S	A	-1.2286
63	K	A	-1.0604
64	L	A	1.0718
65	L	A	1.6632
66	G	A	0.5179
67	A	A	0.0074
68	G	A	-0.2952
69	G	A	-0.4062
70	T	A	-0.1514
71	E	A	0.0000
72	H	A	-1.2303
73	F	A	0.0000
74	H	A	-1.4871
75	V	A	0.0000
76	T	A	-0.6707
77	V	A	0.0000
78	K	A	-1.4353
79	A	A	-0.9021
80	A	A	-0.6538
81	G	A	-0.7870
82	T	A	-0.3365
83	H	A	0.0000
84	W	A	0.9649
85	V	A	0.0000
86	N	A	-0.5782
87	L	A	0.0000
88	T	A	0.0000
89	Y	A	-0.4903
90	M	A	0.0000
91	R	A	-0.1879
92	P	A	-0.1363
93	W	A	0.7617
94	T	A	0.1832
95	G	A	-0.4625
96	P	A	-1.3219
97	S	A	-1.5635
98	H	A	-2.1834
99	D	A	-2.6531
100	S	A	-1.9626
101	E	A	-1.7748
102	R	A	-1.7879
103	F	A	0.0000
104	T	A	-0.6527
105	V	A	0.0000
106	Y	A	0.5334
107	L	A	0.0000
108	K	A	-0.8605
109	A	A	0.0000
110	N	A	-1.2763