Project name: 4a6140d3d3d91b5

Chain sequence(s)	A: HGEGTFTSDLSKQMEEEAVRLFIEWLKNGGPSSGAPPPS
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.         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:54)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4a6140d3d3d91b5/tmp/folded.pdb                (00:00:54)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:37)

• Minimal score value: -3.2907
• Maximal score value: 0.8202
• Average score: -1.044
• Total score value: -40.7141

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	-1.1966
2	G	A	-1.1785
3	E	A	-1.8610
4	G	A	-1.2665
5	T	A	-0.5224
6	F	A	0.5997
7	T	A	-0.3041
8	S	A	-0.9701
9	D	A	-1.6976
10	L	A	-0.0718
11	S	A	-1.4280
12	K	A	-3.1995
13	Q	A	-2.5921
14	M	A	-1.8401
15	E	A	-3.2907
16	E	A	-3.1109
17	E	A	-2.2214
18	A	A	-1.0995
19	V	A	-0.1892
20	R	A	-1.4146
21	L	A	-0.0821
22	F	A	0.8202
23	I	A	0.2842
24	E	A	-1.5291
25	W	A	-0.6575
26	L	A	-0.4560
27	K	A	-2.0290
28	N	A	-2.1805
29	G	A	-1.4102
30	G	A	0.0000
31	P	A	-0.6433
32	S	A	-0.6858
33	S	A	-1.0226
34	G	A	-0.8971
35	A	A	-0.6745
36	P	A	-0.5901
37	P	A	-0.1465
38	P	A	0.0276
39	S	A	0.0131

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	0.0453	4.0427
4.5	-0.0981	4.026
5.0	-0.2899	3.9967
5.5	-0.4988	3.958
6.0	-0.6882	3.9164
6.5	-0.8247	3.8783
7.0	-0.8916	3.8502
7.5	-0.8999	3.8347
8.0	-0.8736	3.8283
8.5	-0.8286	3.826
9.0	-0.7691	3.8253