Project name: cluster1

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                                          (00:00:24)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/1a4cf56f21fbf33/tmp/folded.pdb                (00:00:24)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:51)

• Minimal score value: -2.4296
• Maximal score value: 3.3602
• Average score: 0.143
• Total score value: 6.0053

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	-1.9338
2	A	A	-1.5014
3	E	A	-1.6783
4	F	A	-0.4826
5	R	A	-2.2139
6	H	A	-2.1911
7	D	A	-2.3640
8	S	A	-1.5655
9	G	A	-1.1106
10	Y	A	-0.4607
11	E	A	-1.1210
12	V	A	0.0837
13	H	A	-1.0505
14	H	A	-1.7822
15	Q	A	-1.9083
16	K	A	-2.4296
17	L	A	2.6513
18	V	A	3.3602
19	F	A	3.0661
20	F	A	2.1370
21	A	A	0.9068
22	E	A	-1.2133
23	D	A	-1.4879
24	V	A	1.2328
25	G	A	1.1900
26	S	A	0.9212
27	N	A	-0.4428
28	K	A	-1.6409
29	G	A	-0.6848
30	A	A	0.8185
31	I	A	2.0136
32	I	A	2.2097
33	G	A	0.9987
34	L	A	1.7307
35	M	A	0.8324
36	V	A	1.9339
37	G	A	1.1907
38	G	A	1.2417
39	V	A	2.5762
40	V	A	2.4546
41	I	A	1.2440
42	A	A	0.4747

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	0.6225	6.1115
4.5	0.5186	5.9973
5.0	0.3885	5.9384
5.5	0.2636	5.87
6.0	0.1711	5.8005
6.5	0.1175	5.7408
7.0	0.0897	5.7006
7.5	0.0716	5.6807
8.0	0.0566	5.6729
8.5	0.0469	5.6703
9.0	0.0486	5.6695