Project name: C112S [mutate: CS112A]

Chain sequence(s)	A: MATKAVCVLKGDGPVQGIINFEQKESNGPVKVWGSIKGLTEGLHGFHVHEFGDNTAGCTSAGPHFNPLSRKHGGPKDEERHVGDLGNVTADKDGVADVSIEDSVISLSGDHCIIGRTLVVHEKADDLGKGGNEESTKTGNAGSRLACGVIGIAQ
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	CS112A
Energy difference between WT (input) and mutated protein (by FoldX)	0.988824 kcal/mol

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]       FoldX:    Building mutant model                                                       (00:02:30)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:02:33)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:03:34)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:35)

• Minimal score value: -3.6826
• Maximal score value: 1.8899
• Average score: -0.876
• Total score value: -134.9095

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	0.9177
2	A	A	0.4413
3	T	A	-0.8534
4	K	A	-0.6004
5	A	A	0.0000
6	V	A	1.2475
7	C	A	0.0000
8	V	A	1.2183
9	L	A	0.0000
10	K	A	-2.2924
11	G	A	-2.3957
12	D	A	-2.6391
13	G	A	-1.8235
14	P	A	-1.7356
15	V	A	0.0000
16	Q	A	-2.2611
17	G	A	-0.7618
18	I	A	1.0538
19	I	A	0.0000
20	N	A	0.2772
21	F	A	0.0000
22	E	A	-1.7575
23	Q	A	0.0000
24	K	A	-3.1440
25	E	A	-3.1119
26	S	A	-1.9440
27	N	A	-2.2698
28	G	A	-2.0442
29	P	A	-1.9025
30	V	A	0.0000
31	K	A	-2.0572
32	V	A	0.0000
33	W	A	-0.5011
34	G	A	-0.1403
35	S	A	-0.9708
36	I	A	0.0000
37	K	A	-2.5512
38	G	A	-1.8699
39	L	A	0.0000
40	T	A	-2.1704
41	E	A	-3.0159
42	G	A	-1.2735
43	L	A	-0.1684
44	H	A	0.0000
45	G	A	0.0000
46	F	A	0.0000
47	H	A	0.0000
48	V	A	0.0000
49	H	A	0.0000
50	E	A	-0.0844
51	F	A	0.7951
52	G	A	0.0034
53	D	A	-0.7073
54	N	A	-0.7556
55	T	A	-0.6671
56	A	A	-0.4700
57	G	A	-1.2898
58	C	A	-0.7970
59	T	A	-0.5523
60	S	A	-0.3809
61	A	A	0.0000
62	G	A	-0.1303
63	P	A	-0.4768
64	H	A	0.0000
65	F	A	0.0000
66	N	A	-0.8901
67	P	A	-0.6358
68	L	A	-0.4807
69	S	A	-1.1424
70	R	A	-2.9020
71	K	A	-3.3262
72	H	A	0.0000
73	G	A	0.0000
74	G	A	0.0000
75	P	A	-1.5816
76	K	A	-2.5420
77	D	A	-2.7115
78	E	A	-3.4430
79	E	A	-3.4212
80	R	A	0.0000
81	H	A	0.0000
82	V	A	0.0000
83	G	A	0.0000
84	D	A	0.0000
85	L	A	0.0000
86	G	A	0.0000
87	N	A	-0.1350
88	V	A	0.0000
89	T	A	-0.8628
90	A	A	0.0000
91	D	A	-3.3556
92	K	A	-3.6826
93	D	A	-3.5304
94	G	A	0.0000
95	V	A	-2.6345
96	A	A	0.0000
97	D	A	-2.1281
98	V	A	0.0000
99	S	A	-0.9787
100	I	A	-1.1049
101	E	A	-2.1359
102	D	A	0.0000
103	S	A	-1.0341
104	V	A	-0.4578
105	I	A	0.0000
106	S	A	-1.0002
107	L	A	0.0000
108	S	A	-0.5977
109	G	A	-1.4561
110	D	A	-2.0716
111	H	A	-1.0419
112	S	A	-0.7939	mutated: CS112A
113	I	A	0.0000
114	I	A	0.6208
115	G	A	0.2661
116	R	A	0.0474
117	T	A	0.0000
118	L	A	0.0000
119	V	A	0.0000
120	V	A	0.0000
121	H	A	0.0000
122	E	A	-1.9575
123	K	A	-1.9186
124	A	A	-0.7249
125	D	A	0.0000
126	D	A	-1.1702
127	L	A	-1.0322
128	G	A	-2.4689
129	K	A	-2.2437
130	G	A	-2.2125
131	G	A	-2.1383
132	N	A	-2.8330
133	E	A	-3.4582
134	E	A	-3.0778
135	S	A	0.0000
136	T	A	-3.1320
137	K	A	-3.2063
138	T	A	-1.8169
139	G	A	0.0000
140	N	A	-2.0638
141	A	A	0.0000
142	G	A	-1.4085
143	S	A	-1.2393
144	R	A	-1.2747
145	L	A	-1.4889
146	A	A	0.0000
147	C	A	0.0000
148	G	A	0.0000
149	V	A	1.2050
150	I	A	0.0000
151	G	A	1.2203
152	I	A	1.8899
153	A	A	0.2424
154	Q	A	-0.8441