Project name: 11c2cb0997c0c7b

Chain sequence(s)	A: GRKKRRQRRREAAAKCGNLSTCVLGKTLSQELHKLQTYPRTNAIGVTP
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                                          (00:01:09)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/11c2cb0997c0c7b/tmp/folded.pdb                (00:01:09)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:31)

• Minimal score value: -6.7081
• Maximal score value: 2.0001
• Average score: -1.8552
• Total score value: -89.0486

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	G	A	-3.2799
2	R	A	-4.9115
3	K	A	-5.4656
4	K	A	-5.9666
5	R	A	-6.6276
6	R	A	-6.7081
7	Q	A	-6.2011
8	R	A	-6.3264
9	R	A	-5.7496
10	R	A	-5.3965
11	E	A	-4.4408
12	A	A	-3.0626
13	A	A	-2.2894
14	A	A	-2.1870
15	K	A	-2.2879
16	C	A	-0.5585
17	G	A	-0.8489
18	N	A	-1.1166
19	L	A	-0.1107
20	S	A	0.3858
21	T	A	0.3649
22	C	A	0.5869
23	V	A	1.1483
24	L	A	1.1847
25	G	A	-0.3549
26	K	A	-1.7364
27	T	A	-1.3567
28	L	A	-0.6297
29	S	A	-1.2126
30	Q	A	-2.4967
31	E	A	-2.5725
32	L	A	-0.9391
33	H	A	-2.1886
34	K	A	-2.3709
35	L	A	-0.9684
36	Q	A	-1.7511
37	T	A	-1.0851
38	Y	A	-0.0331
39	P	A	-1.0373
40	R	A	-2.0971
41	T	A	-1.1439
42	N	A	-1.3752
43	A	A	0.1904
44	I	A	1.9362
45	G	A	1.1343
46	V	A	2.0001
47	T	A	0.7739
48	P	A	0.1305

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	-3.1148	3.428
4.5	-3.1474	3.428
5.0	-3.1837	3.428
5.5	-3.2001	3.428
6.0	-3.1731	3.428
6.5	-3.0907	3.428
7.0	-2.9589	3.428
7.5	-2.7963	3.428
8.0	-2.62	3.428
8.5	-2.4393	3.428
9.0	-2.259	3.428