Project name: 470f6bb3a75d868

Chain sequence(s)	A: CSNLSTCVLGKLSQELHKLQTYPRTNTGSGTP
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                                          (00:00:40)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/470f6bb3a75d868/tmp/folded.pdb                (00:00:40)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:58)

• Minimal score value: -2.2929
• Maximal score value: 1.6628
• Average score: -0.5671
• Total score value: -18.1457

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	C	A	0.9481
2	S	A	-0.0763
3	N	A	-0.2163
4	L	A	1.5393
5	S	A	0.8419
6	T	A	0.8341
7	C	A	1.1834
8	V	A	1.6628
9	L	A	1.6466
10	G	A	0.0753
11	K	A	-1.2951
12	L	A	-0.0399
13	S	A	-0.7209
14	Q	A	-2.2929
15	E	A	-2.2322
16	L	A	-0.8727
17	H	A	-1.9721
18	K	A	-1.5850
19	L	A	-0.6812
20	Q	A	-1.5532
21	T	A	-0.6489
22	Y	A	-0.0568
23	P	A	-0.9854
24	R	A	-2.2418
25	T	A	-1.6913
26	N	A	-2.2351
27	T	A	-1.3205
28	G	A	-1.1511
29	S	A	-1.0697
30	G	A	-0.9524
31	T	A	-0.5540
32	P	A	-0.4324

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	-0.6349	1.863
4.5	-0.6622	1.863
5.0	-0.6841	1.863
5.5	-0.6874	1.863
6.0	-0.6665	1.863
6.5	-0.6185	1.863
7.0	-0.5468	1.863
7.5	-0.4612	1.863
8.0	-0.37	1.9895
8.5	-0.2771	2.1508
9.0	-0.1847	2.3123