Project name: a5a537f3587c206

Chain sequence(s)	A: HMPADVDLTERELEVLRLIGTGATNREIADTLVVSEGTVKNHVSSILSRLGLRDRTQAALYAHEHGL
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 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                                          (00:01:49)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a5a537f3587c206/tmp/folded.pdb                (00:01:49)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:23)

• Minimal score value: -3.6261
• Maximal score value: 1.0845
• Average score: -1.1297
• Total score value: -75.6883

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	-1.2203
2	M	A	-0.9645
3	P	A	-0.9549
4	A	A	-1.2024
5	D	A	-2.1600
6	V	A	-1.5950
7	D	A	-2.3551
8	L	A	-1.6623
9	T	A	-1.6241
10	E	A	-2.6129
11	R	A	-2.1569
12	E	A	0.0000
13	L	A	-1.3594
14	E	A	-1.7675
15	V	A	0.0000
16	L	A	0.0000
17	R	A	-1.0808
18	L	A	-0.6425
19	I	A	0.0000
20	G	A	0.0000
21	T	A	-0.4762
22	G	A	-0.8196
23	A	A	-1.1608
24	T	A	-1.7473
25	N	A	-2.4933
26	R	A	-3.6261
27	E	A	-3.3108
28	I	A	0.0000
29	A	A	0.0000
30	D	A	-2.3287
31	T	A	-1.0549
32	L	A	0.0000
33	V	A	1.0845
34	V	A	0.4811
35	S	A	-0.7171
36	E	A	-2.0763
37	G	A	-1.6137
38	T	A	-1.2043
39	V	A	0.0000
40	K	A	-2.6896
41	N	A	-2.2666
42	H	A	-1.6387
43	V	A	0.0000
44	S	A	-1.5975
45	S	A	-1.1078
46	I	A	0.0000
47	L	A	-1.2653
48	S	A	-1.2300
49	R	A	-1.7492
50	L	A	-1.1981
51	G	A	-1.1846
52	L	A	-1.4094
53	R	A	-2.2675
54	D	A	-1.7341
55	R	A	-1.0412
56	T	A	-0.5967
57	Q	A	-0.7821
58	A	A	0.0000
59	A	A	-0.2369
60	L	A	0.4548
61	Y	A	-0.3168
62	A	A	0.0000
63	H	A	-1.6045
64	E	A	-2.1185
65	H	A	-1.6042
66	G	A	-1.3751
67	L	A	-0.7066

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	-1.208	1.4611
4.5	-1.302	1.2922
5.0	-1.4208	1.0918
5.5	-1.5473	0.8803
6.0	-1.6631	0.6717
6.5	-1.7569	0.4769
7.0	-1.83	0.3006
7.5	-1.889	0.252
8.0	-1.9376	0.2366
8.5	-1.9752	0.2298
9.0	-1.9979	0.2272