Project name: BRZ [mutate: ER53A]

Chain sequence(s)	A: PDKCKKVYENYPVSKCQLANQCNYDCKLDKHARSGECFYDEKRNLQCICDYCEY
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	ER53A
Energy difference between WT (input) and mutated protein (by FoldX)	-0.815126 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                                                       (00:00:39)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:01:04)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:40)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:40)

• Minimal score value: -3.8234
• Maximal score value: 0.586
• Average score: -1.1628
• Total score value: -62.7885

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	P	A	-1.7319
2	D	A	-2.9464
3	K	A	-3.3103
4	C	A	-2.5387
5	K	A	-3.0822
6	K	A	-2.2672
7	V	A	-0.8340
8	Y	A	-1.4072
9	E	A	-2.2652
10	N	A	-1.9015
11	Y	A	0.0000
12	P	A	-0.6215
13	V	A	0.2614
14	S	A	-0.0423
15	K	A	-0.4464
16	C	A	0.0000
17	Q	A	-0.4434
18	L	A	0.5672
19	A	A	-0.3681
20	N	A	-1.3719
21	Q	A	-1.0324
22	C	A	0.0000
23	N	A	-1.0223
24	Y	A	-0.5226
25	D	A	-0.8577
26	C	A	0.0000
27	K	A	-1.3351
28	L	A	-0.3869
29	D	A	-2.1426
30	K	A	-2.5637
31	H	A	-2.0994
32	A	A	0.0000
33	R	A	-1.1912
34	S	A	-1.1951
35	G	A	-1.5244
36	E	A	-1.7324
37	C	A	-0.0805
38	F	A	0.5860
39	Y	A	-0.1841
40	D	A	-2.2801
41	E	A	-3.4552
42	K	A	-3.8234
43	R	A	-3.5523
44	N	A	-2.3345
45	L	A	-0.4044
46	Q	A	-0.4491
47	C	A	0.0000
48	I	A	-0.6032
49	C	A	0.0000
50	D	A	0.0000
51	Y	A	-1.3781
52	C	A	-1.0304
53	R	A	-1.4562	mutated: ER53A
54	Y	A	0.0124