Project name: bee28e63ba09855

Chain sequence(s)	A: MPLPPHPGHPGYINFSYEPLSPILPELPLEAWPATDKTKREEVD
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                                          (00:00:34)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/bee28e63ba09855/tmp/folded.pdb                (00:00:34)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:27)

• Minimal score value: -4.5168
• Maximal score value: 2.3227
• Average score: -0.4052
• Total score value: -17.8289

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	1.2553
2	P	A	0.8875
3	L	A	1.3662
4	P	A	0.3884
5	P	A	-0.4905
6	H	A	-1.3000
7	P	A	-1.4796
8	G	A	-1.3921
9	H	A	-1.4976
10	P	A	-0.4427
11	G	A	0.0000
12	Y	A	1.5882
13	I	A	2.1953
14	N	A	1.2032
15	F	A	2.1772
16	S	A	1.1787
17	Y	A	1.0728
18	E	A	-0.7186
19	P	A	-0.1739
20	L	A	1.2992
21	S	A	0.7204
22	P	A	1.1810
23	I	A	2.3227
24	L	A	1.3584
25	P	A	0.0353
26	E	A	-0.7823
27	L	A	0.4808
28	P	A	0.2102
29	L	A	0.7781
30	E	A	-0.5962
31	A	A	0.2082
32	W	A	0.4783
33	P	A	-0.7208
34	A	A	-0.8936
35	T	A	-1.2657
36	D	A	-2.9557
37	K	A	-3.2995
38	T	A	-3.0381
39	K	A	-4.0773
40	R	A	-4.5168
41	E	A	-4.0248
42	E	A	-3.1025
43	V	A	-0.9461
44	D	A	-2.4999

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	1.4163	4.8197
4.5	1.2889	4.7222
5.0	1.1193	4.6725
5.5	0.9416	4.6172
6.0	0.7918	4.5649
6.5	0.6951	4.5242
7.0	0.6511	4.5005
7.5	0.6388	4.4901
8.0	0.6404	4.4863
8.5	0.6492	4.4851
9.0	0.6664	4.4847