Project name: cluster2

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                                          (00:00:19)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ffc31ec83d9499/tmp/folded.pdb                 (00:00:19)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:40)

• Minimal score value: -2.5499
• Maximal score value: 3.0496
• Average score: 0.1533
• Total score value: 6.4374

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	-2.1559
2	A	A	-1.4787
3	E	A	-1.7509
4	F	A	-0.3508
5	R	A	-2.5112
6	H	A	-2.5283
7	D	A	-2.5499
8	S	A	-1.5590
9	G	A	-1.1546
10	Y	A	-0.1845
11	E	A	-1.5284
12	V	A	-0.5738
13	H	A	-1.3366
14	H	A	-1.8600
15	Q	A	-1.4875
16	K	A	-1.8780
17	L	A	2.5973
18	V	A	2.9838
19	F	A	2.2247
20	F	A	1.7107
21	A	A	0.4258
22	E	A	-1.1866
23	D	A	-1.1422
24	V	A	1.3200
25	G	A	0.0000
26	S	A	0.8743
27	N	A	-0.3879
28	K	A	-1.4760
29	G	A	-0.8269
30	A	A	0.7558
31	I	A	2.3166
32	I	A	2.4253
33	G	A	1.1146
34	L	A	1.7992
35	M	A	1.0833
36	V	A	2.0688
37	G	A	1.5112
38	G	A	2.0246
39	V	A	3.0496
40	V	A	2.7978
41	I	A	2.1774
42	A	A	1.0843

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	0.4968	5.4061
4.5	0.3917	5.2474
5.0	0.2596	5.0371
5.5	0.1314	4.808
6.0	0.0371	4.5898
6.5	-0.0079	4.4073
7.0	-0.0151	4.2672
7.5	-0.0129	4.16
8.0	-0.0158	4.242
8.5	-0.0201	4.3229
9.0	-0.0175	4.3998