Project name: 60fa70c41070f92

Chain sequence(s)	A: HMFSPLDFHGQARQLLRWQPMQGGGELVLESRWSQAVETFSLLAERGMQIPAFSLSASESGLRFTLQLE
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                                          (00:01:07)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/60fa70c41070f92/tmp/folded.pdb                (00:01:07)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:06)

• Minimal score value: -2.7279
• Maximal score value: 1.7578
• Average score: -0.6932
• Total score value: -47.8291

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	-0.7441
2	M	A	0.6000
3	F	A	0.2402
4	S	A	0.2986
5	P	A	-0.0634
6	L	A	0.6750
7	D	A	-0.4829
8	F	A	0.0000
9	H	A	-1.4662
10	G	A	-1.6733
11	Q	A	-1.8359
12	A	A	-1.6331
13	R	A	-2.0992
14	Q	A	-1.8975
15	L	A	-0.8579
16	L	A	-0.9989
17	R	A	-2.0146
18	W	A	-1.0748
19	Q	A	-1.7931
20	P	A	-1.2337
21	M	A	-0.9128
22	Q	A	-1.4882
23	G	A	-1.6853
24	G	A	-1.7197
25	G	A	0.0000
26	E	A	-1.5630
27	L	A	0.0000
28	V	A	-0.8808
29	L	A	0.0000
30	E	A	-1.7595
31	S	A	0.0000
32	R	A	-1.4976
33	W	A	0.2941
34	S	A	0.0105
35	Q	A	-0.3056
36	A	A	0.0000
37	V	A	1.3645
38	E	A	0.0267
39	T	A	0.0000
40	F	A	0.4206
41	S	A	-0.1967
42	L	A	-0.5071
43	L	A	0.0000
44	A	A	-1.1361
45	E	A	-2.1742
46	R	A	-1.4358
47	G	A	-1.6203
48	M	A	0.0000
49	Q	A	-2.0636
50	I	A	-0.3998
51	P	A	-0.4275
52	A	A	0.3294
53	F	A	1.7578
54	S	A	0.7507
55	L	A	0.6095
56	S	A	-0.3826
57	A	A	-0.7956
58	S	A	-1.5901
59	E	A	-2.1280
60	S	A	-1.8475
61	G	A	-1.5409
62	L	A	0.0000
63	R	A	-1.6787
64	F	A	0.0000
65	T	A	-0.0259
66	L	A	0.0000
67	Q	A	-0.8473
68	L	A	0.0000
69	E	A	-2.7279

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	-0.3006	4.293
4.5	-0.3465	4.2774
5.0	-0.4073	4.2547
5.5	-0.4739	4.2288
6.0	-0.5415	4.2036
6.5	-0.6039	4.1833
7.0	-0.6506	4.1708
7.5	-0.6792	4.1651
8.0	-0.6959	4.163
8.5	-0.7065	4.1623
9.0	-0.7129	4.1621