Project name: c75e703b7e6e852

Chain sequence(s)	A: HGEGTFTSDLSQQMEEEAVQLFIEWLMNGGPSSGAPPPS
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                                          (00:00:30)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c75e703b7e6e852/tmp/folded.pdb                (00:00:30)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:04)

• Minimal score value: -3.6223
• Maximal score value: 1.8866
• Average score: -0.7539
• Total score value: -29.4025

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	H	A	-1.6678
2	G	A	-1.9589
3	E	A	-2.2947
4	G	A	-1.0946
5	T	A	-0.2877
6	F	A	0.9023
7	T	A	-0.2155
8	S	A	-0.9287
9	D	A	-1.3886
10	L	A	-0.7774
11	S	A	-1.6723
12	Q	A	-3.0018
13	Q	A	-3.1009
14	M	A	-2.0680
15	E	A	-3.4640
16	E	A	-3.6223
17	E	A	-2.9264
18	A	A	-1.2713
19	V	A	-0.3098
20	Q	A	-0.8727
21	L	A	0.6369
22	F	A	1.8866
23	I	A	1.6856
24	E	A	0.3323
25	W	A	0.7700
26	L	A	1.5060
27	M	A	1.1155
28	N	A	-0.6520
29	G	A	-0.4268
30	G	A	0.0000
31	P	A	-0.7011
32	S	A	-0.7310
33	S	A	-0.7345
34	G	A	-0.9460
35	A	A	-0.6182
36	P	A	-0.6018
37	P	A	-0.0159
38	P	A	0.1190
39	S	A	-0.0060

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	1.026	5.1766
4.5	0.8839	5.0648
5.0	0.6826	4.8918
5.5	0.4538	4.6851
6.0	0.2285	4.4777
6.5	0.0359	4.3025
7.0	-0.0995	4.1877
7.5	-0.1807	4.1322
8.0	-0.2304	4.1111
8.5	-0.2644	4.1039
9.0	-0.2869	4.1016