Project name: 241fed2444fba0d [mutate: EA30A]

Chain sequence(s)	A: MELKHSISDYTEAEFLQLVTTICNADTSSEEELVKLVTHFEEMTEHPSGSDLIYYPKEGDDDSPSGIVNTVKQWRAANGKSGFKQG
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
pH calculations	Yes
alphaCutter usage	No
Dynamic mode	No
Automated mutations	No
Mutated residues	EA30A
Energy difference between WT (input) and mutated protein (by FoldX)	0.892441 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 A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       FoldX:    Building mutant model                                                       (00:00:39)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:45)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/1134d154052e18e/tmp/folded.pdb                (00:00:45)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:35)

• Minimal score value: -3.8121
• Maximal score value: 0.4278
• Average score: -1.2388
• Total score value: -106.5397

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	M	A	0.4278
2	E	A	-0.9810
3	L	A	0.0134
4	K	A	-0.8247
5	H	A	-1.5190
6	S	A	-1.4676
7	I	A	0.0000
8	S	A	-1.4817
9	D	A	-1.7185
10	Y	A	0.0000
11	T	A	-1.7034
12	E	A	-2.1432
13	A	A	-1.1113
14	E	A	-1.5331
15	F	A	0.0000
16	L	A	-0.8452
17	Q	A	-1.3907
18	L	A	-0.7082
19	V	A	0.0000
20	T	A	-0.9446
21	T	A	-1.0832
22	I	A	0.0000
23	C	A	-0.8299
24	N	A	-1.7009
25	A	A	-1.4137
26	D	A	-2.2112
27	T	A	-1.4612
28	S	A	-0.9450
29	S	A	-0.9004
30	A	A	-0.8050	mutated: EA30A
31	E	A	-1.8929
32	E	A	-1.6187
33	L	A	-0.4775
34	V	A	0.3332
35	K	A	-1.2935
36	L	A	-0.3427
37	V	A	0.0000
38	T	A	-0.8079
39	H	A	-0.9199
40	F	A	0.0000
41	E	A	-2.0441
42	E	A	-2.8346
43	M	A	-1.9371
44	T	A	0.0000
45	E	A	-2.8040
46	H	A	-1.5934
47	P	A	-1.3584
48	S	A	-1.0352
49	G	A	0.0000
50	S	A	-0.2630
51	D	A	-0.8902
52	L	A	-0.7016
53	I	A	0.0000
54	Y	A	0.4193
55	Y	A	0.3152
56	P	A	-1.9109
57	K	A	-3.2935
58	E	A	-3.4935
59	G	A	-2.8205
60	D	A	-3.3386
61	D	A	-3.8121
62	D	A	-3.2012
63	S	A	-1.5617
64	P	A	-1.0474
65	S	A	-1.1458
66	G	A	-1.7363
67	I	A	0.0000
68	V	A	0.0000
69	N	A	-1.8933
70	T	A	-1.7294
71	V	A	0.0000
72	K	A	-2.2870
73	Q	A	-2.1497
74	W	A	-1.4208
75	R	A	0.0000
76	A	A	-1.4660
77	A	A	-1.2976
78	N	A	-1.8532
79	G	A	-1.6859
80	K	A	-1.8902
81	S	A	-1.1309
82	G	A	-1.4855
83	F	A	-1.6151
84	K	A	-2.3837
85	Q	A	-2.2472
86	G	A	-1.6142

Calculations for various pH values

This page contains details and comparisons for all models calculated at different pH points.
Please find suggestions on interpreting the results below. More details can be found in the Tutorial.
The input structure is partially or entirely disordered. Average score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	-0.6701	1.539
4.5	-0.796	1.3833
5.0	-0.9554	1.2142
5.5	-1.1194	1.0478
6.0	-1.2588	0.8876
6.5	-1.353	0.7408
7.0	-1.4001	0.6187
7.5	-1.4143	0.5583
8.0	-1.4107	0.5111
8.5	-1.3949	0.4766
9.0	-1.3642	0.4614