Project name: 297

Chain sequence(s)	A: SENVALGQDIRAARVKAGLTQAQLAELAGISQPYLSKIERGEVTPSIATVVALIKAIEAA
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                                          (00:00:55)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a298047179a4ad0/tmp/folded.pdb                (00:00:55)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:22)

• Minimal score value: -2.2827
• Maximal score value: 2.2882
• Average score: -0.4554
• Total score value: -27.327

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	-0.7121
2	E	A	-1.4979
3	N	A	-1.1270
4	V	A	-0.3097
5	A	A	-0.7932
6	L	A	-0.8678
7	G	A	0.0000
8	Q	A	-1.9882
9	D	A	-1.8899
10	I	A	0.0000
11	R	A	-1.4919
12	A	A	-1.0238
13	A	A	-0.8171
14	R	A	0.0000
15	V	A	0.4851
16	K	A	-0.9821
17	A	A	-0.6049
18	G	A	-0.3612
19	L	A	-0.0017
20	T	A	-0.4769
21	Q	A	-0.9264
22	A	A	-1.0646
23	Q	A	-1.3276
24	L	A	0.0000
25	A	A	0.0000
26	E	A	-1.6259
27	L	A	0.2295
28	A	A	0.0232
29	G	A	-0.6361
30	I	A	-0.2602
31	S	A	-0.8777
32	Q	A	-1.3884
33	P	A	-0.6534
34	Y	A	-0.5501
35	L	A	0.0000
36	S	A	-1.3891
37	K	A	-1.7824
38	I	A	0.0000
39	E	A	0.0000
40	R	A	-2.2827
41	G	A	-1.5515
42	E	A	-2.0024
43	V	A	-0.8052
44	T	A	-0.2004
45	P	A	0.3819
46	S	A	1.0340
47	I	A	2.2882
48	A	A	1.5182
49	T	A	1.0373
50	V	A	1.5390
51	V	A	1.6417
52	A	A	0.7267
53	L	A	0.0000
54	I	A	0.5072
55	K	A	-1.0776
56	A	A	0.0000
57	I	A	-0.3221
58	E	A	-1.8596
59	A	A	-0.7659
60	A	A	-0.4443

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	-0.1398	3.2009
4.5	-0.2119	3.2009
5.0	-0.3093	3.2009
5.5	-0.4143	3.2009
6.0	-0.505	3.2009
6.5	-0.5609	3.2009
7.0	-0.5743	3.2009
7.5	-0.5546	3.2009
8.0	-0.5167	3.2009
8.5	-0.4696	3.2009
9.0	-0.4157	3.2009