Project name: ff54899a636f540 [mutate: QE22D]

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	QE22D
Energy difference between WT (input) and mutated protein (by FoldX)	-0.14318 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 D chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:01:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:19)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:19)

• Minimal score value: -3.529
• Maximal score value: 1.3209
• Average score: -0.9555
• Total score value: -125.1643

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	-0.7027
4	S	D	-1.0745
5	S	D	-1.4958
6	S	D	-1.4997
7	T	D	-1.4789
8	K	D	-2.4411
9	K	D	-2.6205
10	T	D	-1.7811
11	Q	D	-1.4426
12	L	D	-1.0140
13	Q	D	-1.1835
14	L	D	0.0000
15	E	D	-1.0708
16	H	D	-0.7429
17	L	D	0.0000
18	L	D	0.0039
19	L	D	0.8168
20	D	D	0.1007
21	L	D	0.0000
22	E	D	-0.6975	mutated: QE22D
23	M	D	0.0978
24	I	D	0.0000
25	L	D	-0.9192
26	N	D	-1.5412
27	G	D	0.0000
28	I	D	0.0000
29	N	D	-1.3559
30	N	D	-1.1211
31	Y	D	0.0365
32	K	D	-1.5718
33	N	D	0.0000
34	P	D	-1.1877
35	K	D	-1.5206
36	L	D	-0.9457
37	T	D	-1.0218
38	R	D	-1.7514
39	M	D	0.0000
40	L	D	-0.3908
41	T	D	-0.4903
42	F	D	-0.4394
43	K	D	-1.2800
44	F	D	0.0000
45	Y	D	-0.3772
46	M	D	0.0000
47	P	D	0.0000
48	K	D	-3.0673
49	K	D	-2.9073
50	A	D	-2.1300
51	T	D	-1.5742
52	E	D	-2.4619
53	L	D	-1.6254
54	K	D	-2.0722
55	H	D	-1.8544
56	L	D	0.0000
57	Q	D	-0.9468
58	C	D	0.0000
59	L	D	0.0000
60	E	D	-1.3723
61	E	D	-2.3010
62	E	D	0.0000
63	L	D	0.0000
64	K	D	-2.8098
65	P	D	-1.9514
66	L	D	0.0000
67	E	D	-2.6642
68	E	D	-2.5961
69	V	D	0.0000
70	L	D	0.0000
71	N	D	-1.8196
72	L	D	-0.5367
73	A	D	-0.9464
74	Q	D	-1.3750
75	S	D	-1.8222
76	K	D	-2.3423
77	N	D	-2.0148
78	F	D	-0.7036
79	H	D	-1.8150
80	L	D	-1.7020
81	R	D	-3.0835
82	P	D	0.0000
83	R	D	-3.5290
84	D	D	-3.3533
85	L	D	0.0000
86	I	D	0.0000
87	S	D	-1.2603
88	N	D	-0.9803
89	I	D	0.0000
90	N	D	-0.0863
91	V	D	1.3209
92	I	D	0.2919
93	V	D	0.0000
94	L	D	0.2018
95	E	D	-1.1127
96	L	D	0.0000
97	K	D	-1.6945
98	G	D	-1.5393
99	S	D	-1.6042
100	E	D	-2.1845
101	T	D	-1.0138
102	T	D	-0.5097
103	F	D	-0.0510
104	M	D	0.8032
105	C	D	-0.7099
106	E	D	-1.5639
107	Y	D	-1.2759
108	A	D	-2.1830
109	D	D	-2.7990
110	E	D	-2.7958
111	T	D	-1.5116
112	A	D	0.0000
113	T	D	-0.6076
114	I	D	0.0000
115	V	D	-1.0685
116	E	D	-1.9292
117	F	D	0.0000
118	L	D	0.0000
119	N	D	-1.7591
120	R	D	-1.5259
121	W	D	0.0000
122	I	D	-0.8079
123	T	D	-0.6928
124	F	D	0.0000
125	A	D	0.0000
126	Q	D	-0.9293
127	S	D	-0.6992
128	I	D	0.0000
129	I	D	-0.4366
130	S	D	-0.3432
131	T	D	-0.1385
132	L	D	-0.2273
133	T	D	-0.2596