Project name: fe30c699b8283e

Chain sequence(s)	A: LADTYRGNWKGGKACISEKFSKILRR
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]                                                (00:00:00)
[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)
[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                                          (00:00:49)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/fe30c699b8283e/tmp/folded.pdb                 (00:00:49)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:07)

• Minimal score value: -2.7661
• Maximal score value: 0.9969
• Average score: -1.3034
• Total score value: -33.8891

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	L	A	0.9969
2	A	A	-0.0489
3	D	A	-1.5882
4	T	A	-0.6909
5	Y	A	-0.5724
6	R	A	-2.4541
7	G	A	-2.5065
8	N	A	-2.5165
9	W	A	-2.0850
10	K	A	-2.7661
11	G	A	-1.8733
12	G	A	-1.4915
13	K	A	-1.9442
14	A	A	-1.1749
15	C	A	-0.3593
16	I	A	-0.2511
17	S	A	-0.9575
18	E	A	-2.0650
19	K	A	-1.7195
20	F	A	0.3423
21	S	A	-1.0691
22	K	A	-2.3904
23	I	A	-0.4455
24	L	A	0.2561
25	R	A	-2.2023
26	R	A	-2.3122

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	-1.407	2.0434
4.5	-1.5033	1.911
5.0	-1.6082	1.769
5.5	-1.6939	1.6235
6.0	-1.7233	1.4771
6.5	-1.6657	1.3308
7.0	-1.5271	1.1856
7.5	-1.3408	1.4687
8.0	-1.1313	1.8949
8.5	-0.9065	2.333
9.0	-0.6676	2.772