Project name: df0b7805e08fdde

Chain sequence(s)	A: MFEFKFEFKDDDDKEGTFTSDVSSYLEGQAAKEFIAWLVRGRG
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
pH calculations	Yes
alphaCutter usage	No
Dynamic mode	No
Automated mutations	No

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)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:01)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:45)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/df0b7805e08fdde/tmp/folded.pdb                (00:00:45)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:06)

• Minimal score value: -4.9379
• Maximal score value: 1.7833
• Average score: -0.8407
• Total score value: -36.1507

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	1.4931
2	F	A	1.7281
3	E	A	-0.4036
4	F	A	0.1877
5	K	A	-0.7232
6	F	A	-0.0838
7	E	A	-1.3627
8	F	A	-1.0844
9	K	A	-3.5366
10	D	A	-4.3592
11	D	A	-4.7010
12	D	A	-4.9379
13	D	A	-4.6235
14	K	A	-3.4834
15	E	A	-2.5694
16	G	A	-0.6934
17	T	A	-0.0532
18	F	A	-0.0740
19	T	A	-0.0559
20	S	A	-0.1979
21	D	A	-0.4494
22	V	A	1.4081
23	S	A	0.7873
24	S	A	1.0661
25	Y	A	1.7833
26	L	A	1.3958
27	E	A	0.1730
28	G	A	0.0000
29	Q	A	-0.7843
30	A	A	-0.8208
31	A	A	0.0000
32	K	A	-1.9940
33	E	A	-1.8497
34	F	A	-0.1062
35	I	A	0.2731
36	A	A	0.1036
37	W	A	0.4783
38	L	A	0.0000
39	V	A	0.2276
40	R	A	-1.4355
41	G	A	-2.0859
42	R	A	-3.0065
43	G	A	-1.7804

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 likely a peptide. Results may be inaccurate. The input structure is partially or entirely disordered. Average score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	0.5477	5.236
4.5	0.3287	5.0087
5.0	0.0454	4.6988
5.5	-0.2625	4.3469
6.0	-0.5545	3.9928
6.5	-0.7926	3.6725
7.0	-0.956	3.4161
7.5	-1.0579	3.2225
8.0	-1.1231	3.0683
8.5	-1.1606	2.9408
9.0	-1.1622	2.8453