Project name: 87147ef6ecce572

Chain sequence(s)	A: YTSLIHSLIEESQNQQEKNEQELLELDKWASLWNWF
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                                          (00:01:21)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/87147ef6ecce572/tmp/folded.pdb                (00:01:21)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:07)

• Minimal score value: -5.1641
• Maximal score value: 2.5803
• Average score: -0.977
• Total score value: -35.1731

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	Y	A	1.7815
2	T	A	0.9575
3	S	A	0.9957
4	L	A	2.5495
5	I	A	2.0862
6	H	A	0.3210
7	S	A	0.2333
8	L	A	1.2955
9	I	A	0.7616
10	E	A	-2.2692
11	E	A	-2.9172
12	S	A	-2.3036
13	Q	A	-3.3747
14	N	A	-4.2597
15	Q	A	-4.6178
16	Q	A	-4.6704
17	E	A	-5.1641
18	K	A	-4.9478
19	N	A	-4.1081
20	E	A	-3.7309
21	Q	A	-3.5753
22	E	A	-3.2166
23	L	A	-1.0784
24	L	A	-0.5384
25	E	A	-1.2655
26	L	A	-0.2783
27	D	A	-1.2885
28	K	A	-1.2097
29	W	A	0.4100
30	A	A	0.0812
31	S	A	0.0214
32	L	A	1.2689
33	W	A	1.6387
34	N	A	0.6052
35	W	A	2.0536
36	F	A	2.5803

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	0.3631	6.7323
4.5	0.1811	6.7323
5.0	-0.0756	6.7323
5.5	-0.3605	6.7323
6.0	-0.6295	6.7323
6.5	-0.8385	6.7323
7.0	-0.9509	6.7323
7.5	-0.9751	6.7323
8.0	-0.9494	6.7323
8.5	-0.9004	6.7323
9.0	-0.836	6.7323