Project name: 98ab11a3b566be8

Chain sequence(s)	A: HMERTASVVAVARDVTAGEVLTADSVMEKKVPVSARPAQAIFWSRSEMVVGQRALRSIAQGDYLLLSDV
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:03)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:21)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/98ab11a3b566be8/tmp/folded.pdb                (00:01:21)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:54)

• Minimal score value: -2.8173
• Maximal score value: 1.715
• Average score: -0.7068
• Total score value: -48.7715

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	H	A	-1.2406
2	M	A	-0.8051
3	E	A	-2.4249
4	R	A	-2.6530
5	T	A	-1.6714
6	A	A	-0.9908
7	S	A	-0.7529
8	V	A	0.0000
9	V	A	0.0000
10	A	A	0.0000
11	V	A	0.0000
12	A	A	-1.7694
13	R	A	-2.5020
14	D	A	-2.8173
15	V	A	0.0000
16	T	A	-0.8832
17	A	A	-0.3663
18	G	A	-0.6333
19	E	A	-0.6890
20	V	A	-0.1101
21	L	A	0.0000
22	T	A	-0.7422
23	A	A	-0.8778
24	D	A	-1.6991
25	S	A	0.0000
26	V	A	0.0000
27	M	A	-1.2632
28	E	A	-1.7147
29	K	A	-1.8481
30	K	A	-2.2672
31	V	A	0.0000
32	P	A	-1.1663
33	V	A	-0.6979
34	S	A	-0.5924
35	A	A	-0.0412
36	R	A	-0.3111
37	P	A	-0.2248
38	A	A	-0.0786
39	Q	A	0.0697
40	A	A	0.0000
41	I	A	0.0000
42	F	A	0.5303
43	W	A	-0.5753
44	S	A	-0.8652
45	R	A	-1.5843
46	S	A	-1.1150
47	E	A	-1.8958
48	M	A	-0.6586
49	V	A	0.0000
50	V	A	-0.3816
51	G	A	-0.6481
52	Q	A	-1.0869
53	R	A	-1.5866
54	A	A	0.0000
55	L	A	0.6980
56	R	A	-0.5613
57	S	A	-0.8712
58	I	A	0.0000
59	A	A	-1.7595
60	Q	A	-2.5250
61	G	A	-1.7329
62	D	A	-1.6085
63	Y	A	-0.5055
64	L	A	0.0000
65	L	A	0.8215
66	L	A	1.7150
67	S	A	0.7139
68	D	A	0.0000
69	V	A	0.4753

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	-0.6922	1.9397
4.5	-0.7805	1.9397
5.0	-0.8835	1.9397
5.5	-0.9861	1.9397
6.0	-1.073	1.9397
6.5	-1.133	1.9397
7.0	-1.1672	1.9397
7.5	-1.1862	1.9397
8.0	-1.1971	1.9397
8.5	-1.1998	1.9397
9.0	-1.191	1.9397