Project name: 3608d5f2d884031

Chain sequence(s)	A: DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
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                                          (00:00:42)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/3608d5f2d884031/tmp/folded.pdb                (00:00:42)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:04)

• Minimal score value: -3.1119
• Maximal score value: 4.0765
• Average score: -0.0038
• Total score value: -0.1609

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	D	A	-2.2949
2	A	A	-1.7139
3	E	A	-2.4638
4	F	A	-1.0030
5	R	A	-2.8663
6	H	A	-3.1119
7	D	A	-2.8255
8	S	A	-1.7206
9	G	A	-1.4577
10	Y	A	-1.2905
11	E	A	-2.4403
12	V	A	-0.7243
13	H	A	-0.7609
14	H	A	-1.3262
15	Q	A	-0.5180
16	K	A	0.0461
17	L	A	1.8027
18	V	A	2.0240
19	F	A	2.0307
20	F	A	2.0490
21	A	A	0.7435
22	E	A	-1.0774
23	D	A	-1.2418
24	V	A	-0.9012
25	G	A	-1.6193
26	S	A	-2.0251
27	N	A	-2.4739
28	K	A	-2.0342
29	G	A	-1.2115
30	A	A	-0.4081
31	I	A	0.3574
32	I	A	1.1593
33	G	A	1.3614
34	L	A	2.6191
35	M	A	2.6730
36	V	A	3.7842
37	G	A	2.6801
38	G	A	2.6910
39	V	A	3.9997
40	V	A	4.0765
41	I	A	3.4914
42	A	A	1.7603

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	0.5698	5.8795
4.5	0.4415	5.7187
5.0	0.2828	5.5097
5.5	0.1273	5.2951
6.0	0.0033	5.1046
6.5	-0.0796	4.9494
7.0	-0.1288	4.838
7.5	-0.1593	4.7679
8.0	-0.1799	4.724
8.5	-0.1887	4.698
9.0	-0.1783	4.6943