Project name: G1 Linker

Chain sequence(s)	A: YGRKKRRQRRRGGGGSGGGGSCGNLSTCVLGKLSQELHKLQTYPRQTAIGVGAP
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:03)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:59)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ae2c2362d5bccc/tmp/folded.pdb                 (00:00:59)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:33)

• Minimal score value: -4.5843
• Maximal score value: 1.9844
• Average score: -1.0263
• Total score value: -55.4223

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	0.3605
2	G	A	-1.1341
3	R	A	-2.9297
4	K	A	-4.0128
5	K	A	-4.4527
6	R	A	-4.2607
7	R	A	-4.5843
8	Q	A	-4.4347
9	R	A	-4.2491
10	R	A	-4.4007
11	R	A	-3.8014
12	G	A	-2.4808
13	G	A	-1.8964
14	G	A	-1.3839
15	G	A	-1.1440
16	S	A	-0.7173
17	G	A	-0.6063
18	G	A	-0.7631
19	G	A	-1.3072
20	G	A	-0.8208
21	S	A	-0.4934
22	C	A	-0.0018
23	G	A	-0.5013
24	N	A	-0.5295
25	L	A	1.2407
26	S	A	0.5950
27	T	A	0.3944
28	C	A	0.6265
29	V	A	1.2446
30	L	A	1.4418
31	G	A	-0.1126
32	K	A	-1.0666
33	L	A	0.3088
34	S	A	-0.6123
35	Q	A	-2.0923
36	E	A	-2.0437
37	L	A	-0.0519
38	H	A	-1.0172
39	K	A	-1.7779
40	L	A	-0.0277
41	Q	A	-0.9613
42	T	A	-0.1505
43	Y	A	-0.1383
44	P	A	-1.2717
45	R	A	-2.2788
46	Q	A	-1.5453
47	T	A	-0.5945
48	A	A	0.6098
49	I	A	1.9844
50	G	A	1.2453
51	V	A	1.6847
52	G	A	0.4507
53	A	A	-0.2945
54	P	A	-0.6664

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	-1.4766	3.5314
4.5	-1.4918	3.5314
5.0	-1.5101	3.5314
5.5	-1.5179	3.5314
6.0	-1.4969	3.5314
6.5	-1.4376	3.5314
7.0	-1.3468	3.5314
7.5	-1.2379	3.5314
8.0	-1.1212	3.5314
8.5	-1.0022	3.5314
9.0	-0.8839	3.5314