Project name: 8e13497a03e2719 [mutate: MK87A, LM88A, FY116A]

Chain sequence(s)	A: DSGPIICAGPIHSNKSADIPHLLGYSEKICQIDRLIHVSSWLRNHSQFQGYVGQRGGRSQVSYYPAENSYSRWSGLLSPCDADWLGMLVVKKAKGSDMIVPGPSYKGKVFFERPTFDGYVGWGCGSGKSRTESGELCSSDSGTSSGLLPSDRVLWIG
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
pH calculations	No
alphaCutter usage	No
Dynamic mode	No
Automated mutations	No
Mutated residues	LM88A,MK87A,FY116A
Energy difference between WT (input) and mutated protein (by FoldX)	0.394205 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 minimization                                          (00:00:00)
[INFO]       FoldX:    Building mutant model                                                       (00:00:48)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:25)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:26)

• Minimal score value: -2.8938
• Maximal score value: 1.9465
• Average score: -0.547
• Total score value: -85.8857

The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.

residue index	residue name	chain	Aggrescan4D score	mutation
1	D	A	-1.9430
2	S	A	-1.1849
3	G	A	-0.6599
4	P	A	-0.0141
5	I	A	1.2424
6	I	A	1.9465
7	C	A	1.1506
8	A	A	0.1995
9	G	A	-0.7604
10	P	A	0.0000
11	I	A	0.3639
12	H	A	-0.6137
13	S	A	-1.0616
14	N	A	-2.3360
15	K	A	-2.5780
16	S	A	-2.1395
17	A	A	-2.0410
18	D	A	-2.3429
19	I	A	0.0000
20	P	A	-0.8849
21	H	A	-0.7586
22	L	A	0.6810
23	L	A	1.5907
24	G	A	0.9172
25	Y	A	1.3797
26	S	A	0.4489
27	E	A	-0.1161
28	K	A	0.2073
29	I	A	0.6242
30	C	A	0.5853
31	Q	A	0.0000
32	I	A	0.0000
33	D	A	0.0000
34	R	A	-0.4914
35	L	A	0.0000
36	I	A	0.0000
37	H	A	0.0000
38	V	A	0.0000
39	S	A	0.0000
40	S	A	0.0000
41	W	A	0.0000
42	L	A	0.0000
43	R	A	-2.2235
44	N	A	-2.0340
45	H	A	-1.9760
46	S	A	-1.6598
47	Q	A	-2.1860
48	F	A	0.0000
49	Q	A	-2.3206
50	G	A	-1.7166
51	Y	A	0.0000
52	V	A	0.0000
53	G	A	0.0000
54	Q	A	-1.1342
55	R	A	-1.8050
56	G	A	-1.7126
57	G	A	0.0000
58	R	A	0.0000
59	S	A	-0.7418
60	Q	A	-1.8941
61	V	A	0.0000
62	S	A	-0.3747
63	Y	A	0.3847
64	Y	A	0.7724
65	P	A	-0.1818
66	A	A	-0.8549
67	E	A	-2.4066
68	N	A	-2.1500
69	S	A	-0.8578
70	Y	A	0.3343
71	S	A	-0.6607
72	R	A	-1.8971
73	W	A	0.0407
74	S	A	-0.0110
75	G	A	0.2976
76	L	A	0.8081
77	L	A	0.8442
78	S	A	0.2489
79	P	A	0.1233
80	C	A	0.0000
81	D	A	0.0000
82	A	A	0.0000
83	D	A	-0.4958
84	W	A	0.0784
85	L	A	0.2900
86	G	A	-0.8845
87	K	A	-1.3499	mutated: MK87A
88	M	A	0.0688	mutated: LM88A
89	V	A	0.1565
90	V	A	0.0000
91	K	A	-2.2997
92	K	A	-2.8938
93	A	A	-2.1533
94	K	A	-2.6026
95	G	A	-1.7216
96	S	A	-0.8551
97	D	A	-0.9067
98	M	A	0.4039
99	I	A	0.2818
100	V	A	0.4467
101	P	A	-0.1788
102	G	A	-0.0932
103	P	A	-0.4679
104	S	A	-1.3643
105	Y	A	0.0000
106	K	A	-2.8003
107	G	A	-2.0076
108	K	A	-1.6148
109	V	A	0.0000
110	F	A	0.0000
111	F	A	0.0000
112	E	A	0.0000
113	R	A	-0.2015
114	P	A	-0.1765
115	T	A	-0.0001
116	Y	A	0.4499	mutated: FY116A
117	D	A	-1.1278
118	G	A	-0.3996
119	Y	A	-0.3171
120	V	A	0.0000
121	G	A	0.0000
122	W	A	0.0000
123	G	A	-0.4753
124	C	A	0.0000
125	G	A	-1.1375
126	S	A	-1.3527
127	G	A	-1.2163
128	K	A	-1.3058
129	S	A	0.0000
130	R	A	0.0000
131	T	A	-1.7501
132	E	A	-2.8833
133	S	A	-1.6136
134	G	A	0.0000
135	E	A	-1.1432
136	L	A	0.4171
137	C	A	-0.1651
138	S	A	-0.7664
139	S	A	-0.9852
140	D	A	-1.3962
141	S	A	-1.0405
142	G	A	-0.9514
143	T	A	0.0000
144	S	A	-0.8650
145	S	A	-0.7027
146	G	A	-1.0368
147	L	A	-0.4663
148	L	A	0.0000
149	P	A	-1.3392
150	S	A	0.0000
151	D	A	-2.2579
152	R	A	-1.5184
153	V	A	0.0000
154	L	A	0.0000
155	W	A	0.0000
156	I	A	0.2786
157	G	A	0.0574