Project name: mpnn

Chain sequence(s)	A: EKKTYVIEGPKGSGKTKLYEKLKEEAKKTPNATVEIK
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[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                                          (00:01:07)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/34f3ce123c2911f/tmp/folded.pdb                (00:01:07)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:29)

• Minimal score value: -4.8644
• Maximal score value: 0.5237
• Average score: -2.3394
• Total score value: -86.5581

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	E	A	-3.2501
2	K	A	-3.7724
3	K	A	-3.0066
4	T	A	-1.1764
5	Y	A	0.5237
6	V	A	0.3702
7	I	A	0.0000
8	E	A	-2.4161
9	G	A	-2.0723
10	P	A	-2.0483
11	K	A	-2.6598
12	G	A	-1.6879
13	S	A	-1.7410
14	G	A	-1.5169
15	K	A	-2.0588
16	T	A	-1.6850
17	K	A	-2.6291
18	L	A	-1.4288
19	Y	A	-1.7998
20	E	A	-3.7758
21	K	A	-3.7081
22	L	A	-2.9407
23	K	A	-4.0550
24	E	A	-4.8644
25	E	A	-4.5775
26	A	A	-3.8225
27	K	A	-4.1260
28	K	A	-3.7958
29	T	A	-2.9495
30	P	A	-2.2595
31	N	A	-3.1029
32	A	A	-2.7632
33	T	A	-1.6173
34	V	A	0.0000
35	E	A	-1.1019
36	I	A	-0.6979
37	K	A	-2.3447

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	-2.6595	0.6737
4.5	-2.7838	0.567
5.0	-2.9624	0.3919
5.5	-3.1427	0.1787
6.0	-3.2492	0.0
6.5	-3.2136	0.0
7.0	-3.0188	0.0251
7.5	-2.7082	0.1505
8.0	-2.3392	0.3143
8.5	-1.9484	0.493
9.0	-1.5534	0.6739