Project name: G3 Linker

Chain sequence(s)	A: YGRKKRRQRRRGGGGSGGGGSGGGGSCGNLSTCVLGKLSQELHKLQTYPRQTAIGVGAP
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                                          (00:01:00)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/bbf0c847351136c/tmp/folded.pdb                (00:01:00)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:24)

• Minimal score value: -6.1273
• Maximal score value: 1.4883
• Average score: -1.1935
• Total score value: -70.4158

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	Y	A	0.3467
2	G	A	-1.4954
3	R	A	-3.2406
4	K	A	-4.5543
5	K	A	-5.4793
6	R	A	-6.1273
7	R	A	-5.5844
8	Q	A	-5.1043
9	R	A	-5.7451
10	R	A	-5.4562
11	R	A	-4.4282
12	G	A	-2.3504
13	G	A	-2.0646
14	G	A	-1.6025
15	G	A	-1.2183
16	S	A	-0.9591
17	G	A	-1.2007
18	G	A	-1.3318
19	G	A	-1.2247
20	G	A	-1.1617
21	S	A	-0.9969
22	G	A	-1.1656
23	G	A	-1.1857
24	G	A	-1.1296
25	G	A	-0.9354
26	S	A	-0.3616
27	C	A	0.2431
28	G	A	-0.5865
29	N	A	-0.5984
30	L	A	1.1451
31	S	A	0.8119
32	T	A	0.8405
33	C	A	0.8114
34	V	A	1.3371
35	L	A	1.4457
36	G	A	-0.3542
37	K	A	-1.3153
38	L	A	-0.0042
39	S	A	-0.8308
40	Q	A	-2.2371
41	E	A	-2.2103
42	L	A	-0.3443
43	H	A	-1.8167
44	K	A	-1.8136
45	L	A	0.0499
46	Q	A	-1.0728
47	T	A	-0.7826
48	Y	A	0.2878
49	P	A	-0.5001
50	R	A	-1.0849
51	Q	A	-0.9794
52	T	A	-0.1278
53	A	A	0.2408
54	I	A	1.2940
55	G	A	0.5496
56	V	A	1.4883
57	G	A	0.5997
58	A	A	0.7433
59	P	A	0.1120

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	-1.7555	2.985
4.5	-1.7636	2.985
5.0	-1.7674	2.985
5.5	-1.75	2.985
6.0	-1.6993	2.985
6.5	-1.6186	2.985
7.0	-1.5188	2.985
7.5	-1.4082	2.985
8.0	-1.2927	2.985
8.5	-1.1761	2.985
9.0	-1.0619	2.985