Project name: bbb1112f48b353d

Chain sequence(s)	A: CGNLSTCVLGKTLSQELHKLQTYPRTNAIGVTP
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.         (00:00:00)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:00)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:29)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/bbb1112f48b353d/tmp/folded.pdb                (00:00:29)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:45)

• Minimal score value: -2.2541
• Maximal score value: 2.0148
• Average score: -0.1567
• Total score value: -5.1701

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	0.7196
2	G	A	-0.3561
3	N	A	-0.4246
4	L	A	1.5070
5	S	A	0.8449
6	T	A	0.7084
7	C	A	1.0499
8	V	A	1.7753
9	L	A	1.7712
10	G	A	0.1309
11	K	A	-1.0901
12	T	A	-0.4289
13	L	A	-0.0173
14	S	A	-1.0440
15	Q	A	-2.2541
16	E	A	-2.1971
17	L	A	-0.9300
18	H	A	-1.7127
19	K	A	-1.3785
20	L	A	-0.6639
21	Q	A	-1.4660
22	T	A	-0.6626
23	Y	A	0.1955
24	P	A	-0.8908
25	R	A	-2.0381
26	T	A	-1.1749
27	N	A	-1.4633
28	A	A	0.2102
29	I	A	2.0148
30	G	A	1.1695
31	V	A	2.0059
32	T	A	0.7801
33	P	A	0.1397

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	-0.115	3.4894
4.5	-0.1318	3.4894
5.0	-0.1485	3.4894
5.5	-0.1522	3.4894
6.0	-0.1365	3.4894
6.5	-0.0995	3.4894
7.0	-0.0405	3.4894
7.5	0.0356	3.4894
8.0	0.1206	3.4894
8.5	0.2087	3.4894
9.0	0.2968	3.4894