Project name: peptide

Chain sequence(s)	A: EGTFTSDVSSYLEGQAAKEFIAWLVRGRG
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                                          (00:00:21)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/11e0aac8dcf7587/tmp/folded.pdb                (00:00:21)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:41)

• Minimal score value: -1.9656
• Maximal score value: 1.6485
• Average score: -0.3293
• Total score value: -9.5511

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	E	A	-1.6477
2	G	A	-0.7113
3	T	A	-0.2330
4	F	A	1.0410
5	T	A	0.2420
6	S	A	-0.3762
7	D	A	-0.6411
8	V	A	0.7194
9	S	A	0.1415
10	S	A	-0.2808
11	Y	A	0.6990
12	L	A	0.4146
13	E	A	-1.7219
14	G	A	-1.1429
15	Q	A	-1.6348
16	A	A	-1.1777
17	A	A	-0.8663
18	K	A	-1.9002
19	E	A	-1.3755
20	F	A	1.1224
21	I	A	1.6485
22	A	A	0.6783
23	W	A	1.0496
24	L	A	0.9176
25	V	A	0.9523
26	R	A	-1.0513
27	G	A	-1.0501
28	R	A	-1.9656
29	G	A	-1.4009

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	0.7204	3.9433
4.5	0.5831	3.8018
5.0	0.3977	3.6125
5.5	0.1974	3.4012
6.0	0.0169	3.2278
6.5	-0.1135	3.1859
7.0	-0.183	3.2455
7.5	-0.2076	3.368
8.0	-0.2094	3.5174
8.5	-0.1998	3.6758
9.0	-0.1801	3.836