Project name: 20pep

Chain sequence(s)	A: KLRAKIKVRGFLQHIIGA
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:02)
[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]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:45)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f6d43c183807612/tmp/folded.pdb                (00:00:45)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:22)

• Minimal score value: -2.252
• Maximal score value: 2.2949
• Average score: -0.4101
• Total score value: -7.3823

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	K	A	-1.7400
2	L	A	-0.6342
3	R	A	-2.1131
4	A	A	-2.1293
5	K	A	-2.2520
6	I	A	-1.2968
7	K	A	-1.8587
8	V	A	-0.9304
9	R	A	-1.7978
10	G	A	-0.8112
11	F	A	1.2575
12	L	A	1.0979
13	Q	A	-0.0074
14	H	A	0.2776
15	I	A	2.1710
16	I	A	2.2949
17	G	A	0.4935
18	A	A	0.5962

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	-1.4429	3.7861
4.5	-1.4259	3.7919
5.0	-1.3776	3.8086
5.5	-1.2625	3.8489
6.0	-1.0551	3.9199
6.5	-0.7801	4.001
7.0	-0.4863	4.0598
7.5	-0.1977	4.0884
8.0	0.0839	4.0993
8.5	0.3603	4.103
9.0	0.6287	4.1041