Project name: 60457f915c48a35

Chain sequence(s)	A: HGEGTFTSDLSLQMEEEAVLLFIEWLMNGGPSSGAPPPS
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                                          (00:00:36)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/60457f915c48a35/tmp/folded.pdb                (00:00:36)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:16)

• Minimal score value: -2.361
• Maximal score value: 2.2759
• Average score: -0.2423
• Total score value: -9.4488

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	-1.9834
2	G	A	-1.9874
3	E	A	-2.3610
4	G	A	-1.4878
5	T	A	-0.6739
6	F	A	0.9884
7	T	A	0.4210
8	S	A	-0.2380
9	D	A	-0.8639
10	L	A	-0.0357
11	S	A	-0.4422
12	L	A	-0.6439
13	Q	A	-1.8618
14	M	A	-0.9784
15	E	A	-2.1293
16	E	A	-2.1232
17	E	A	-1.6207
18	A	A	-0.3138
19	V	A	0.7934
20	L	A	1.6844
21	L	A	1.6436
22	F	A	2.1847
23	I	A	2.2759
24	E	A	0.7367
25	W	A	1.0321
26	L	A	1.9265
27	M	A	1.0904
28	N	A	-0.6147
29	G	A	-0.2722
30	G	A	0.0000
31	P	A	-0.5109
32	S	A	-0.6106
33	S	A	-0.6004
34	G	A	-0.8799
35	A	A	-0.6588
36	P	A	-0.5455
37	P	A	0.0903
38	P	A	0.3034
39	S	A	-0.1822

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	1.5369	4.7231
4.5	1.3906	4.6033
5.0	1.1754	4.4161
5.5	0.9256	4.1908
6.0	0.6788	3.9633
6.5	0.4676	3.7697
7.0	0.3157	3.6414
7.5	0.2194	3.5786
8.0	0.1555	3.5544
8.5	0.1068	3.5462
9.0	0.0687	3.5436