Project name: SMT3 [mutate: IV45A, KR51A, AY87A, NG96A] [mutate: IV45A, IV45A, KR51A, AT87A, NG96A, NG96A]

Chain sequence(s)	A: MGHHHHHHGSLQDSEVNQEAKPEVKPEVKPETHINLKVSDGSSEIFFKIKKTTPLRRLMEAFAKRQGKEMDSLRFLYDGIRIQADQAPEDLDMEDNDIIEAHREQIGG
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	KR51A,IV45A,NG96A,AT87A
Energy difference between WT (input) and mutated protein (by FoldX)	-1.98639 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                                                       (00:01:42)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:02:32)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:03:07)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:08)
[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                                                       (00:01:42)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:02:22)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:02:57)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:57)

• Minimal score value: -4.0701
• Maximal score value: 1.3085
• Average score: -1.5965
• Total score value: -172.4238

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	0.4552
2	G	A	-0.8175
3	H	A	-1.8341
4	H	A	-2.5449
5	H	A	-2.5973
6	H	A	-2.6801
7	H	A	-2.2829
8	H	A	-1.9033
9	G	A	-1.0129
10	S	A	-0.7149
11	L	A	-0.1245
12	Q	A	-2.1047
13	D	A	-3.0557
14	S	A	-2.5051
15	E	A	-2.2571
16	V	A	-1.3303
17	N	A	-2.2120
18	Q	A	-2.8069
19	E	A	-2.8449
20	A	A	-2.2065
21	K	A	-2.8019
22	P	A	-1.8067
23	E	A	-1.9394
24	V	A	-0.4220
25	K	A	-1.6659
26	P	A	-1.1476
27	E	A	-1.4743
28	V	A	-0.0997
29	K	A	-1.3447
30	P	A	-1.6132
31	E	A	-2.4556
32	T	A	-1.5906
33	H	A	-2.3927
34	I	A	0.0000
35	N	A	-1.5546
36	L	A	0.0000
37	K	A	-0.1641
38	V	A	0.0000
39	S	A	-1.0701
40	D	A	-1.7889
41	G	A	-1.3791
42	S	A	-0.9609
43	S	A	-1.2416
44	E	A	-1.5040
45	V	A	0.2984	mutated: IV45A
46	F	A	1.3085
47	F	A	0.0425
48	K	A	-1.7391
49	I	A	-1.4251
50	K	A	-1.9756
51	R	A	-2.8080	mutated: KR51A
52	T	A	-1.3302
53	T	A	-1.3874
54	P	A	-2.1520
55	L	A	0.0000
56	R	A	-2.6898
57	R	A	-2.8153
58	L	A	0.0000
59	M	A	0.0000
60	E	A	-3.4870
61	A	A	-2.3775
62	F	A	0.0000
63	A	A	0.0000
64	K	A	-4.0701
65	R	A	-3.5197
66	Q	A	-2.4969
67	G	A	-2.9338
68	K	A	-3.6333
69	E	A	-3.7461
70	M	A	-3.2836
71	D	A	-2.9989
72	S	A	-2.4885
73	L	A	0.0000
74	R	A	-2.8579
75	F	A	0.0000
76	L	A	-1.1184
77	Y	A	-0.5782
78	D	A	-1.5305
79	G	A	-0.8796
80	I	A	0.2022
81	R	A	-1.7307
82	I	A	0.0000
83	Q	A	-2.3017
84	A	A	-2.5181
85	D	A	-2.9283
86	Q	A	-2.4343
87	T	A	-2.4307	mutated: AT87A
88	P	A	0.0000
89	E	A	-3.6885
90	D	A	-3.3707
91	L	A	-2.2948
92	D	A	-3.3134
93	M	A	0.0000
94	E	A	-3.4118
95	D	A	-2.8910
96	G	A	-1.3496	mutated: NG96A
97	D	A	-0.9180
98	I	A	0.1164
99	I	A	0.0000
100	E	A	-1.8915
101	A	A	0.0000
102	H	A	-2.3473
103	R	A	-2.9427
104	E	A	-2.1859
105	Q	A	-1.4147
106	I	A	0.5838
107	G	A	-0.0490
108	G	A	-0.4424