Project name: 1b0a3d0fa50171f

Chain sequence(s)	A: MIPIKRSSRRWKKKGRMRWKWYKKRLRRLKRERKRARS
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                                          (00:02:51)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/1b0a3d0fa50171f/tmp/folded.pdb                (00:02:51)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:16)

• Minimal score value: -6.5136
• Maximal score value: 2.2874
• Average score: -3.2551
• Total score value: -123.6942

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	2.0261
2	I	A	2.2874
3	P	A	0.5018
4	I	A	-0.7150
5	K	A	-2.6615
6	R	A	-3.1892
7	S	A	-2.3331
8	S	A	-3.0236
9	R	A	-3.9444
10	R	A	-4.2364
11	W	A	-3.3718
12	K	A	-4.2637
13	K	A	-4.1368
14	K	A	-4.0783
15	G	A	-3.5184
16	R	A	-3.4498
17	M	A	-2.3525
18	R	A	-2.6979
19	W	A	-1.6802
20	K	A	-2.2807
21	W	A	-1.0630
22	Y	A	-1.1727
23	K	A	-2.6384
24	K	A	-3.5537
25	R	A	-3.7820
26	L	A	-3.4879
27	R	A	-5.1086
28	R	A	-5.6760
29	L	A	-4.7930
30	K	A	-5.8263
31	R	A	-6.5136
32	E	A	-6.0554
33	R	A	-5.8610
34	K	A	-5.8248
35	R	A	-5.1269
36	A	A	-3.8275
37	R	A	-3.9462
38	S	A	-2.3192

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	-6.5633	4.0834
4.5	-6.5778	4.0905
5.0	-6.5773	4.1091
5.5	-6.5208	4.1472
6.0	-6.3668	4.205
6.5	-6.1056	4.2746
7.0	-5.7656	4.3491
7.5	-5.3842	4.4251
8.0	-4.9865	4.5013
8.5	-4.5855	4.5764
9.0	-4.1908	4.6479