Project name: fe3363f2c605d2a

Chain sequence(s)	A: TAEEAVQKETEIKEDYTKQAEDIKKTTDQYKSDVAAHEAEVAKIKAKNQ
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	No
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]       runJob:   FoldX not utilized. Treating input pdb file as it was already optimized.    (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:01)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/fe3363f2c605d2a/tmp/folded.pdb                (00:00:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:12)

• Minimal score value: -3.8061
• Maximal score value: 0.0672
• Average score: -2.2775
• Total score value: -111.5972

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	T	A	-1.0079
2	A	A	-1.3189
3	E	A	-2.8000
4	E	A	-3.3062
5	A	A	-2.2565
6	V	A	-1.3387
7	Q	A	-2.9938
8	K	A	-3.8061
9	E	A	-3.4128
10	T	A	-2.8193
11	E	A	-3.0640
12	I	A	-1.5255
13	K	A	-3.0600
14	E	A	-3.6907
15	D	A	-2.5072
16	Y	A	-1.3189
17	T	A	-2.2132
18	K	A	-3.3943
19	Q	A	-3.1448
20	A	A	-2.3832
21	E	A	-3.6399
22	D	A	-3.3654
23	I	A	-1.4567
24	K	A	-3.4030
25	K	A	-3.6366
26	T	A	-2.0191
27	T	A	-2.1301
28	D	A	-3.0573
29	Q	A	-2.2340
30	Y	A	-0.8255
31	K	A	-1.6082
32	S	A	-1.4290
33	D	A	-1.2229
34	V	A	0.0672
35	A	A	-0.7530
36	A	A	-1.1248
37	H	A	-1.9325
38	E	A	-2.0790
39	A	A	-1.6436
40	E	A	-2.3103
41	V	A	-0.9856
42	A	A	-1.6487
43	K	A	-2.7233
44	I	A	-1.1535
45	K	A	-2.5857
46	A	A	-2.4909
47	K	A	-3.0767
48	N	A	-3.0601
49	Q	A	-2.7070

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	-2.0976	0.2651
4.5	-2.3282	0.0702
5.0	-2.6335	-0.1982
5.5	-2.9419	-0.4948
6.0	-3.1709	-0.7741
6.5	-3.2567	-0.9545
7.0	-3.1849	-0.9667
7.5	-2.9969	-0.7968
8.0	-2.7478	-0.1728
8.5	-2.4681	0.4694
9.0	-2.165	1.1123