Project name: 489c316deef11fc [mutate: LK19D] [mutate: LE12D]

Chain sequence(s)	D: TSSSTKKTQLQLEHLLKDLQMILNGINNYKNPKLTRMLTFKFYMPKKATELKHLQCLEEELKPLEEVLNLAQSKNFHLRPRDLISNINVIVLELKGSETTFMCEYADETATIVEFLNRWITFAQSIISTLT
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	LE12D
Energy difference between WT (input) and mutated protein (by FoldX)	0.251493 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                                                       (00:01:27)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:45)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:46)

• Minimal score value: -3.5285
• Maximal score value: 1.3209
• Average score: -1.0828
• Total score value: -141.8471

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	-0.7039
4	S	D	-1.0767
5	S	D	-1.4986
6	S	D	-1.6899
7	T	D	-1.7340
8	K	D	-2.9364
9	K	D	-3.2141
10	T	D	-2.3873
11	Q	D	-2.3444
12	E	D	-2.8506	mutated: LE12D
13	Q	D	-2.4532
14	L	D	0.0000
15	E	D	-2.6776
16	H	D	-2.5368
17	L	D	0.0000
18	L	D	0.0000
19	K	D	-2.3266
20	D	D	-1.3951
21	L	D	0.0000
22	Q	D	-1.3290
23	M	D	-0.6599
24	I	D	0.0000
25	L	D	-1.0673
26	N	D	-1.4255
27	G	D	0.0000
28	I	D	0.0000
29	N	D	-1.3648
30	N	D	-1.1194
31	Y	D	0.0365
32	K	D	-1.5730
33	N	D	0.0000
34	P	D	-1.1924
35	K	D	-1.5294
36	L	D	-0.9499
37	T	D	-1.0244
38	R	D	-1.7534
39	M	D	0.0000
40	L	D	-0.3911
41	T	D	-0.4888
42	F	D	-0.4363
43	K	D	-1.2784
44	F	D	0.0000
45	Y	D	-0.3772
46	M	D	0.0000
47	P	D	0.0000
48	K	D	-3.0675
49	K	D	-2.9076
50	A	D	-2.1273
51	T	D	-1.5713
52	E	D	-2.4555
53	L	D	-1.6151
54	K	D	-2.0593
55	H	D	-1.8517
56	L	D	0.0000
57	Q	D	-0.9491
58	C	D	0.0000
59	L	D	0.0000
60	E	D	-1.3725
61	E	D	-2.3010
62	E	D	0.0000
63	L	D	0.0000
64	K	D	-2.8098
65	P	D	-1.9510
66	L	D	0.0000
67	E	D	-2.6626
68	E	D	-2.5938
69	V	D	0.0000
70	L	D	0.0000
71	N	D	-1.8135
72	L	D	-0.5323
73	A	D	-0.9451
74	Q	D	-1.3723
75	S	D	-1.8210
76	K	D	-2.3423
77	N	D	-2.0148
78	F	D	-0.7171
79	H	D	-1.8150
80	L	D	-1.7164
81	R	D	-3.0828
82	P	D	0.0000
83	R	D	-3.5285
84	D	D	-3.3533
85	L	D	0.0000
86	I	D	0.0000
87	S	D	-1.2603
88	N	D	-1.0058
89	I	D	0.0000
90	N	D	-0.0863
91	V	D	1.3209
92	I	D	0.2524
93	V	D	0.0000
94	L	D	0.2042
95	E	D	-1.1127
96	L	D	0.0000
97	K	D	-1.6900
98	G	D	-1.5345
99	S	D	-1.6018
100	E	D	-2.1876
101	T	D	-1.0210
102	T	D	-0.5248
103	F	D	-0.0834
104	M	D	0.7876
105	C	D	-0.7171
106	E	D	-1.5686
107	Y	D	-1.2759
108	A	D	-2.1830
109	D	D	-2.7990
110	E	D	-2.7958
111	T	D	-1.5113
112	A	D	0.0000
113	T	D	-0.6068
114	I	D	0.0000
115	V	D	-1.0659
116	E	D	-1.9255
117	F	D	0.0000
118	L	D	0.0000
119	N	D	-1.6606
120	R	D	-1.5143
121	W	D	0.0000
122	I	D	-1.1517
123	T	D	-0.7559
124	F	D	0.0000
125	A	D	0.0000
126	Q	D	-1.1136
127	S	D	-0.7752
128	I	D	0.0000
129	I	D	-0.7403
130	S	D	-0.3864
131	T	D	-0.1581
132	L	D	-0.2421
133	T	D	-0.2585