Project name: 183310f50d5905a

Chain sequence(s)	A: ACTGSTQHQCEAAAKPQGIWGECGEAAAKGPQGGHK
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]                                                (00:00:09)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:09)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:09)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:09)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:09)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:09)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:09)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:36)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/183310f50d5905a/tmp/folded.pdb                (00:00:36)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:44)

• Minimal score value: -2.8517
• Maximal score value: 1.2897
• Average score: -1.3704
• Total score value: -49.3362

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	A	A	0.2557
2	C	A	-0.0222
3	T	A	-0.3024
4	G	A	-0.9991
5	S	A	-0.9187
6	T	A	-1.4384
7	Q	A	-2.1322
8	H	A	-2.5066
9	Q	A	-2.1921
10	C	A	-1.5379
11	E	A	-2.1257
12	A	A	-1.5018
13	A	A	-1.0139
14	A	A	-1.0276
15	K	A	-1.4844
16	P	A	-0.6101
17	Q	A	-0.8636
18	G	A	-0.6422
19	I	A	1.2897
20	W	A	0.9076
21	G	A	-0.8975
22	E	A	-1.4160
23	C	A	-0.0094
24	G	A	-1.0546
25	E	A	-2.4925
26	A	A	-1.7125
27	A	A	-1.4553
28	A	A	-2.1418
29	K	A	-2.8517
30	G	A	-2.5434
31	P	A	-2.0764
32	Q	A	-2.5377
33	G	A	-2.3376
34	G	A	-2.2223
35	H	A	-2.3058
36	K	A	-2.4158

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	-0.0414	4.9706
4.5	-0.0996	4.8524
5.0	-0.1766	4.6788
5.5	-0.2445	4.4868
6.0	-0.2787	4.3138
6.5	-0.2678	4.189
7.0	-0.2129	4.1339
7.5	-0.1267	4.1422
8.0	-0.0254	4.214
8.5	0.0811	4.3377
9.0	0.1874	4.4606