Project name: ea4ecf46174e19e

Chain sequence(s)	A: HGEGTFTSDLSQQMEEEAVLLFIEWLMNGGPSSGAPPPS
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                                          (00:00:29)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ea4ecf46174e19e/tmp/folded.pdb                (00:00:29)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:03)

• Minimal score value: -3.2128
• Maximal score value: 2.3535
• Average score: -0.5316
• Total score value: -20.7312

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	-1.6310
2	G	A	-1.9581
3	E	A	-2.7421
4	G	A	-1.6916
5	T	A	-0.2995
6	F	A	1.1402
7	T	A	0.0184
8	S	A	-1.0614
9	D	A	-2.1598
10	L	A	-0.9086
11	S	A	-1.7611
12	Q	A	-3.2128
13	Q	A	-3.1736
14	M	A	-1.8378
15	E	A	-3.0000
16	E	A	-2.6550
17	E	A	-1.8519
18	A	A	-0.3987
19	V	A	0.9619
20	L	A	1.8974
21	L	A	2.1165
22	F	A	2.3535
23	I	A	2.1058
24	E	A	0.7059
25	W	A	0.8651
26	L	A	1.3742
27	M	A	0.8459
28	N	A	-0.8133
29	G	A	-0.5114
30	G	A	0.0000
31	P	A	-0.6253
32	S	A	-0.6925
33	S	A	-0.7013
34	G	A	-0.8868
35	A	A	-0.6709
36	P	A	-0.5771
37	P	A	0.0022
38	P	A	0.5695
39	S	A	0.1339

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	1.344	5.2819
4.5	1.199	5.1612
5.0	0.9897	4.9775
5.5	0.7499	4.7604
6.0	0.5145	4.5442
6.5	0.3138	4.3634
7.0	0.1694	4.2467
7.5	0.0767	4.1911
8.0	0.0133	4.17
8.5	-0.0361	4.1629
9.0	-0.0752	4.1606