Project name: eaf8f7f67a8fe0

Chain sequence(s)	A: ACTGSTQHQCGEAAAKPQGIWGECGEAAAKGPQGGHK
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                                          (00:00:31)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/eaf8f7f67a8fe0/tmp/folded.pdb                 (00:00:31)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:58)

• Minimal score value: -3.2468
• Maximal score value: 0.9213
• Average score: -1.5394
• Total score value: -56.9564

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	A	A	0.4029
2	C	A	0.1908
3	T	A	-0.1322
4	G	A	-0.5548
5	S	A	-0.9681
6	T	A	-1.4259
7	Q	A	-2.3254
8	H	A	-2.7085
9	Q	A	-2.6301
10	C	A	-1.7050
11	G	A	-2.1615
12	E	A	-3.2468
13	A	A	-1.5100
14	A	A	-1.3318
15	A	A	-1.4592
16	K	A	-1.8690
17	P	A	-1.1415
18	Q	A	-1.5284
19	G	A	-1.3279
20	I	A	0.9213
21	W	A	0.6613
22	G	A	-1.2562
23	E	A	-1.6989
24	C	A	-0.1496
25	G	A	-1.1761
26	E	A	-2.8209
27	A	A	-1.4897
28	A	A	-0.9950
29	A	A	-1.4328
30	K	A	-3.1171
31	G	A	-2.8151
32	P	A	-2.2196
33	Q	A	-2.3111
34	G	A	-2.0678
35	G	A	-2.2734
36	H	A	-2.6472
37	K	A	-2.6361

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	-0.2358	4.6802
4.5	-0.2823	4.5932
5.0	-0.3545	4.4537
5.5	-0.4284	4.2893
6.0	-0.4756	4.1357
6.5	-0.4828	4.0191
7.0	-0.4476	3.9613
7.5	-0.3757	3.9659
8.0	-0.2819	4.0119
8.5	-0.1795	4.076
9.0	-0.0758	4.1447