Project name: 70e8c7afe5dab06

Chain sequence(s)	A: ACTGSTQHQCGEAEAKPQGIWGGEKGEAEAKGPLGGQPR
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.         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:34)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/70e8c7afe5dab06/tmp/folded.pdb                (00:00:34)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:32)

• Minimal score value: -3.491
• Maximal score value: 1.7967
• Average score: -1.4246
• Total score value: -55.5605

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	0.3372
2	C	A	0.5625
3	T	A	0.0056
4	G	A	-0.5567
5	S	A	-0.8719
6	T	A	-1.3410
7	Q	A	-2.0723
8	H	A	-2.0529
9	Q	A	-2.0286
10	C	A	-1.0026
11	G	A	-1.6910
12	E	A	-2.4492
13	A	A	-1.9431
14	E	A	-2.8012
15	A	A	-2.1227
16	K	A	-2.6753
17	P	A	-1.7129
18	Q	A	-1.3622
19	G	A	-0.0700
20	I	A	1.7967
21	W	A	1.2800
22	G	A	-0.2737
23	G	A	-1.4299
24	E	A	-3.2218
25	K	A	-3.4910
26	G	A	-2.9563
27	E	A	-3.2345
28	A	A	-2.2568
29	E	A	-2.8824
30	A	A	-2.0293
31	K	A	-2.2500
32	G	A	-1.2922
33	P	A	-0.3017
34	L	A	0.5882
35	G	A	-0.4006
36	G	A	-1.1830
37	Q	A	-1.9580
38	P	A	-1.8956
39	R	A	-2.3203

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	-0.4616	4.6388
4.5	-0.5507	4.602
5.0	-0.6589	4.5859
5.5	-0.7556	4.5859
6.0	-0.8113	4.5859
6.5	-0.8118	4.5859
7.0	-0.7654	4.5859
7.5	-0.6928	4.5859
8.0	-0.61	4.5859
8.5	-0.5243	4.5859
9.0	-0.4395	4.5859