Project name: f503e3aaeb46664

Chain sequence(s)	A: HGEGTFTSDLSAQMEEEAVLLFIEWLANGGPSSGAPPPS
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                                          (00:00:33)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f503e3aaeb46664/tmp/folded.pdb                (00:00:33)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:14)

• Minimal score value: -2.7381
• Maximal score value: 2.3176
• Average score: -0.4794
• Total score value: -18.6956

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	H	A	-1.6496
2	G	A	-1.4629
3	E	A	-2.0475
4	G	A	-1.2219
5	T	A	-0.6844
6	F	A	0.3669
7	T	A	-0.4049
8	S	A	-0.8003
9	D	A	-1.5702
10	L	A	-0.5158
11	S	A	-1.1937
12	A	A	-1.9690
13	Q	A	-2.6211
14	M	A	-1.5463
15	E	A	-2.7381
16	E	A	-2.6661
17	E	A	-1.8535
18	A	A	-0.4118
19	V	A	0.7376
20	L	A	1.5116
21	L	A	1.9098
22	F	A	2.2843
23	I	A	2.3176
24	E	A	0.3223
25	W	A	0.7552
26	L	A	1.3301
27	A	A	0.0806
28	N	A	-1.1791
29	G	A	-0.6794
30	G	A	0.0000
31	P	A	-0.5624
32	S	A	-0.6460
33	S	A	-0.7621
34	G	A	-0.8906
35	A	A	-0.6539
36	P	A	-0.5395
37	P	A	0.1896
38	P	A	0.6133
39	S	A	0.1556

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	1.4008	5.2371
4.5	1.2355	5.1059
5.0	1.006	4.8991
5.5	0.7462	4.6487
6.0	0.4893	4.3951
6.5	0.2672	4.178
7.0	0.107	4.0331
7.5	0.0067	3.9618
8.0	-0.0578	3.9344
8.5	-0.1031	3.925
9.0	-0.1328	3.922