Project name: b8de4ce20cdb5f7

Chain sequence(s)	A: MGCAPSIHVSQSGVIYCRDSDESSSP
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:03)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:10)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b8de4ce20cdb5f7/tmp/folded.pdb                (00:00:10)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:37)

• Minimal score value: -3.1448
• Maximal score value: 4.0681
• Average score: 0.2065
• Total score value: 5.3678

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	0.2219
2	G	A	-0.1762
3	C	A	0.4934
4	A	A	0.2719
5	P	A	0.0113
6	S	A	0.0168
7	I	A	1.9442
8	H	A	1.9964
9	V	A	3.1070
10	S	A	1.1045
11	Q	A	-0.5567
12	S	A	0.0744
13	G	A	0.9618
14	V	A	2.9214
15	I	A	4.0681
16	Y	A	3.1206
17	C	A	1.5707
18	R	A	-0.8804
19	D	A	-1.8449
20	S	A	-2.1829
21	D	A	-3.0645
22	E	A	-3.1448
23	S	A	-1.7513
24	S	A	-1.4265
25	S	A	-0.8367
26	P	A	-0.6517

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	1.2689	4.6453
4.5	1.135	4.6467
5.0	0.975	4.6506
5.5	0.8037	4.6616
6.0	0.6356	4.6864
6.5	0.4809	4.7256
7.0	0.3418	4.7655
7.5	0.215	4.7912
8.0	0.0996	4.8027
8.5	0.0039	4.8067
9.0	-0.0599	4.8074