Project name: 4039c22bd61cf69

Chain sequence(s)	A: HMGEMYLETIYRLSQSLPVVRSIDVSEYIGYSKPSVSRAIGILKKQEYITVDKFGAITLTDKG
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:00)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:00)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:44)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4039c22bd61cf69/tmp/folded.pdb                (00:00:44)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:05)

• Minimal score value: -3.5164
• Maximal score value: 0.8915
• Average score: -0.8909
• Total score value: -56.1291

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	-1.1063
2	M	A	-0.0741
3	G	A	-0.7492
4	E	A	-2.0881
5	M	A	-0.7642
6	Y	A	0.0000
7	L	A	-0.7832
8	E	A	-1.5663
9	T	A	0.0000
10	I	A	0.0000
11	Y	A	-0.3846
12	R	A	-1.5621
13	L	A	0.0000
14	S	A	-0.6563
15	Q	A	-1.3592
16	S	A	-0.6486
17	L	A	0.0481
18	P	A	0.3594
19	V	A	0.8915
20	V	A	0.0000
21	R	A	-0.3211
22	S	A	-0.9203
23	I	A	-0.3672
24	D	A	-0.4178
25	V	A	0.0000
26	S	A	-0.8697
27	E	A	-1.2653
28	Y	A	0.4396
29	I	A	0.3536
30	G	A	-0.5182
31	Y	A	-0.1209
32	S	A	-1.0824
33	K	A	-2.2744
34	P	A	-1.5653
35	S	A	-1.3705
36	V	A	0.0000
37	S	A	-1.5748
38	R	A	-2.1680
39	A	A	-1.0741
40	I	A	0.0000
41	G	A	-1.3960
42	I	A	-0.9540
43	L	A	0.0000
44	K	A	-2.5825
45	K	A	-2.8439
46	Q	A	-2.8403
47	E	A	-3.5164
48	Y	A	-2.3173
49	I	A	0.0000
50	T	A	-1.0382
51	V	A	-0.5032
52	D	A	-1.1788
53	K	A	-1.2108
54	F	A	0.6712
55	G	A	0.0103
56	A	A	-0.0119
57	I	A	0.0000
58	T	A	-0.0633
59	L	A	-0.6653
60	T	A	-1.8597
61	D	A	-2.8308
62	K	A	-3.0920
63	G	A	-2.3462

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	-1.0067	2.1445
4.5	-1.0789	2.1208
5.0	-1.1671	2.1208
5.5	-1.2524	2.1208
6.0	-1.3132	2.1208
6.5	-1.3343	2.1208
7.0	-1.3122	2.1208
7.5	-1.2556	2.267
8.0	-1.1767	2.4534
8.5	-1.0835	2.6654
9.0	-0.9813	2.8934