Project name: 1932de48855e4e9

Chain sequence(s)	A: HMHQKELVDLLKKGGTYDSYRILEALGIKPTDSDLVKAVSSQLEDLEAYGMIEATSKGWKWK
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:03)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average 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                                          (00:03:32)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/1932de48855e4e9/tmp/folded.pdb                (00:03:32)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:25)

• Minimal score value: -3.6377
• Maximal score value: 0.3524
• Average score: -1.3876
• Total score value: -86.0313

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	-1.0646
2	M	A	-0.2910
3	H	A	-1.2770
4	Q	A	-1.8234
5	K	A	-2.8168
6	E	A	-2.7967
7	L	A	0.0000
8	V	A	-2.3287
9	D	A	-3.6377
10	L	A	-2.4426
11	L	A	0.0000
12	K	A	-3.5679
13	K	A	-3.1577
14	G	A	-2.3780
15	G	A	-1.3025
16	T	A	-1.3807
17	Y	A	-0.7699
18	D	A	-0.9977
19	S	A	-0.4308
20	Y	A	0.0705
21	R	A	-1.0006
22	I	A	0.0000
23	L	A	0.0000
24	E	A	-1.8423
25	A	A	-0.9363
26	L	A	0.0000
27	G	A	-1.4693
28	I	A	0.0000
29	K	A	-2.1875
30	P	A	-1.5750
31	T	A	-1.3066
32	D	A	-2.0807
33	S	A	-1.9602
34	D	A	-2.3780
35	L	A	-1.3521
36	V	A	-1.3464
37	K	A	-2.2553
38	A	A	-1.3003
39	V	A	0.0000
40	S	A	-1.5288
41	S	A	-1.7473
42	Q	A	-1.8005
43	L	A	0.0000
44	E	A	-2.8592
45	D	A	-2.2260
46	L	A	0.0000
47	E	A	-2.1233
48	A	A	-0.8920
49	Y	A	0.3524
50	G	A	-0.5814
51	M	A	-0.6364
52	I	A	0.0000
53	E	A	-1.7199
54	A	A	-1.4447
55	T	A	-1.0710
56	S	A	-1.0923
57	K	A	-2.0357
58	G	A	-1.4073
59	W	A	-1.3554
60	K	A	-2.2157
61	W	A	-1.9977
62	K	A	-2.2653

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	-1.4686	1.6113
4.5	-1.5848	1.4436
5.0	-1.7213	1.2195
5.5	-1.8465	0.9717
6.0	-1.9268	0.73
6.5	-1.9409	0.5225
7.0	-1.8937	0.3665
7.5	-1.8073	0.2532
8.0	-1.6996	0.1631
8.5	-1.5758	0.0861
9.0	-1.4333	0.0211