Project name: c3d172bfdbbc957 [mutate: LK19D, VQ91D, MD104D]

Chain sequence(s)	D: TSSSTKKTQLQLEHLLLDLQMILNGINNYKNPKLTRMLTFKFYMPKKATELKHLQCLEEELKPLEEVLNLAQSKNFHLRPRDLISNINVIVLELKGSETTFMCEYADETATIVEFLNRWITFAQSIISTLT
Selected Chain(s)	D
Distance of aggregation	10 Å
FoldX usage	Yes
pH calculations	No
alphaCutter usage	No
Dynamic mode	No
Automated mutations	No
Mutated residues	MD104D,LK19D,VQ91D
Energy difference between WT (input) and mutated protein (by FoldX)	-0.308562 kcal/mol

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 D chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:02:36)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:02)

• Minimal score value: -3.5575
• Maximal score value: 0.0366
• Average score: -1.179
• Total score value: -154.4508

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
3	T	D	-0.7120
4	S	D	-1.0924
5	S	D	-1.5189
6	S	D	-1.5191
7	T	D	-1.5080
8	K	D	-2.5024
9	K	D	-2.6260
10	T	D	-1.7906
11	Q	D	-1.4606
12	L	D	-1.0259
13	Q	D	-1.5471
14	L	D	0.0000
15	E	D	-1.8993
16	H	D	-2.0222
17	L	D	0.0000
18	L	D	0.0000
19	K	D	-2.3726	mutated: LK19D
20	D	D	-1.4354
21	L	D	0.0000
22	Q	D	-1.3475
23	M	D	-0.6838
24	I	D	0.0000
25	L	D	-1.0727
26	N	D	-1.4229
27	G	D	0.0000
28	I	D	0.0000
29	N	D	-1.3649
30	N	D	-1.1192
31	Y	D	0.0366
32	K	D	-1.5815
33	N	D	0.0000
34	P	D	-1.1789
35	K	D	-1.5016
36	L	D	-0.9371
37	T	D	-1.0202
38	R	D	-1.7508
39	M	D	0.0000
40	L	D	-0.4053
41	T	D	-0.5029
42	F	D	-0.4613
43	K	D	-1.2913
44	F	D	0.0000
45	Y	D	-0.3705
46	M	D	0.0000
47	P	D	0.0000
48	K	D	-3.0665
49	K	D	-2.9105
50	A	D	-2.1325
51	T	D	-1.5643
52	E	D	-2.4374
53	L	D	-1.5930
54	K	D	-2.3241
55	H	D	-2.1999
56	L	D	0.0000
57	Q	D	-1.4752
58	C	D	0.0000
59	L	D	0.0000
60	E	D	-1.7256
61	E	D	-2.2665
62	E	D	0.0000
63	L	D	0.0000
64	K	D	-2.8146
65	P	D	-1.9596
66	L	D	0.0000
67	E	D	-2.6907
68	E	D	-2.6160
69	V	D	0.0000
70	L	D	0.0000
71	N	D	-1.8532
72	L	D	-0.5475
73	A	D	-0.9606
74	Q	D	-1.3992
75	S	D	-1.8527
76	K	D	-2.3758
77	N	D	-2.0793
78	F	D	-0.7496
79	H	D	-1.8367
80	L	D	-1.7327
81	R	D	-3.0913
82	P	D	0.0000
83	R	D	-3.5575
84	D	D	-3.3899
85	L	D	0.0000
86	I	D	0.0000
87	S	D	-2.0782
88	N	D	-2.1043
89	I	D	0.0000
90	N	D	-1.6217
91	Q	D	-1.7309	mutated: VQ91D
92	I	D	-1.2423
93	V	D	0.0000
94	L	D	-0.9123
95	E	D	-1.8583
96	L	D	0.0000
97	K	D	-1.6861
98	G	D	-1.5474
99	S	D	-1.6116
100	E	D	-2.1723
101	T	D	-1.4126
102	T	D	-1.1637
103	F	D	-1.4007
104	D	D	-2.0287	mutated: MD104D
105	C	D	-2.0738
106	E	D	-2.2197
107	Y	D	-1.5511
108	A	D	-2.1752
109	D	D	-2.7953
110	E	D	-2.7924
111	T	D	-1.5131
112	A	D	0.0000
113	T	D	-0.6219
114	I	D	0.0000
115	V	D	-1.0896
116	E	D	-1.9681
117	F	D	0.0000
118	L	D	0.0000
119	N	D	-1.7041
120	R	D	-1.6022
121	W	D	0.0000
122	I	D	-1.1827
123	T	D	-0.8047
124	F	D	0.0000
125	A	D	0.0000
126	Q	D	-1.1522
127	S	D	-0.8082
128	I	D	0.0000
129	I	D	-0.5039
130	S	D	-0.4093
131	T	D	-0.1700
132	L	D	-0.2621
133	T	D	-0.2694