Project name: 31b27ef83828545

Chain sequence(s)	A: CGNLSTCMLGTYTQDFNKFHTFPQTAIGVGAP
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[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                                          (00:00:13)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/31b27ef83828545/tmp/folded.pdb                (00:00:13)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:30)

• Minimal score value: -1.6959
• Maximal score value: 2.2409
• Average score: 0.4905
• Total score value: 15.6975

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	0.8691
2	G	A	-0.2597
3	N	A	-0.4055
4	L	A	1.2094
5	S	A	0.8596
6	T	A	1.0146
7	C	A	1.7875
8	M	A	2.2409
9	L	A	2.1180
10	G	A	1.0153
11	T	A	0.8123
12	Y	A	0.9876
13	T	A	-0.1411
14	Q	A	-0.9029
15	D	A	-1.5189
16	F	A	0.1512
17	N	A	-1.4994
18	K	A	-1.6959
19	F	A	0.7660
20	H	A	-0.1235
21	T	A	0.3386
22	F	A	1.4385
23	P	A	0.1688
24	Q	A	-0.5566
25	T	A	0.1967
26	A	A	1.1296
27	I	A	2.0449
28	G	A	1.2273
29	V	A	1.9216
30	G	A	0.4916
31	A	A	0.1439
32	P	A	-0.1320

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	1.8389	4.8555
4.5	1.8079	4.8603
5.0	1.7798	4.8744
5.5	1.7644	4.9102
6.0	1.7717	4.9788
6.5	1.7986	5.0654
7.0	1.8295	5.1345
7.5	1.855	5.171
8.0	1.8777	5.1854
8.5	1.9038	5.1903
9.0	1.9377	5.1919