Project name: e4ee2994d9a0163

Chain sequence(s)	A: SPAEKAEQAAKMGELYLEVGDKEEAAEAYRGAGEWAKKAGKEEEAKEYFAKAEAVK
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 globular. Max 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                                          (00:01:52)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e4ee2994d9a0163/tmp/folded.pdb                (00:01:52)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:22)

• Minimal score value: -4.9169
• Maximal score value: 0.4994
• Average score: -2.3733
• Total score value: -132.9057

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	S	A	-1.2634
2	P	A	-2.4241
3	A	A	-2.8324
4	E	A	-3.2574
5	K	A	-3.2318
6	A	A	0.0000
7	E	A	-3.8065
8	Q	A	-3.3678
9	A	A	-2.8695
10	A	A	-2.8472
11	K	A	-2.8331
12	M	A	-1.7603
13	G	A	0.0000
14	E	A	-2.2048
15	L	A	-0.5469
16	Y	A	-1.2858
17	L	A	-1.3504
18	E	A	-1.2136
19	V	A	0.4994
20	G	A	-1.1046
21	D	A	-2.0923
22	K	A	-3.4256
23	E	A	-3.9379
24	E	A	-3.3750
25	A	A	0.0000
26	A	A	-3.6499
27	E	A	-3.6206
28	A	A	-2.8668
29	Y	A	0.0000
30	R	A	-3.5646
31	G	A	-2.4828
32	A	A	0.0000
33	G	A	0.0000
34	E	A	-3.5820
35	W	A	-3.0937
36	A	A	0.0000
37	K	A	-4.4685
38	K	A	-3.3140
39	A	A	-2.7775
40	G	A	-2.8083
41	K	A	-4.1058
42	E	A	-4.9169
43	E	A	-4.6234
44	E	A	-4.4588
45	A	A	0.0000
46	K	A	-4.5216
47	E	A	-3.9860
48	Y	A	-2.8343
49	F	A	-2.4998
50	A	A	-2.0466
51	K	A	-2.4963
52	A	A	0.0000
53	E	A	-2.9444
54	A	A	-1.5424
55	V	A	-2.3442
56	K	A	-2.8255

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 globular. Max score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	-2.1139	1.3148
4.5	-2.3442	1.179
5.0	-2.6565	0.9597
5.5	-2.9867	0.6689
6.0	-3.2547	0.3502
6.5	-3.3868	0.0521
7.0	-3.3611	0.0
7.5	-3.2197	0.0
8.0	-3.0191	0.0
8.5	-2.7941	0.0
9.0	-2.56	0.0