Project name: c25130d78f735f3

Chain sequence(s)	A: HMHPHLIFPAAIRYVDLGSDYLIADKATGAENVLRVKATTVSFTTATNLSLITKDGRFYNFDITYNP
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                                          (00:01:46)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c25130d78f735f3/tmp/folded.pdb                (00:01:46)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:22)

• Minimal score value: -3.1317
• Maximal score value: 1.5563
• Average score: -0.6208
• Total score value: -41.5906

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	-0.7379
2	M	A	0.0082
3	H	A	-0.9830
4	P	A	-0.7336
5	H	A	-0.9161
6	L	A	0.5131
7	I	A	1.5535
8	F	A	0.0000
9	P	A	-0.3985
10	A	A	0.0000
11	A	A	-1.6936
12	I	A	0.0000
13	R	A	-2.4773
14	Y	A	0.1782
15	V	A	-0.3049
16	D	A	-0.7155
17	L	A	-0.5249
18	G	A	-1.1914
19	S	A	-0.9086
20	D	A	-1.2989
21	Y	A	-0.0408
22	L	A	0.0000
23	I	A	0.5072
24	A	A	-0.8019
25	D	A	-2.3199
26	K	A	-2.6191
27	A	A	-1.4598
28	T	A	-1.1299
29	G	A	-1.0969
30	A	A	-1.0640
31	E	A	-2.6585
32	N	A	-1.2000
33	V	A	-0.5718
34	L	A	0.0000
35	R	A	-1.5200
36	V	A	0.0000
37	K	A	-0.7729
38	A	A	0.2678
39	T	A	0.3311
40	T	A	0.7250
41	V	A	1.5563
42	S	A	0.4177
43	F	A	0.0000
44	T	A	-0.0286
45	T	A	0.0051
46	A	A	-0.3568
47	T	A	0.0000
48	N	A	-1.3287
49	L	A	0.0000
50	S	A	-0.3402
51	L	A	0.0000
52	I	A	-0.4199
53	T	A	0.0000
54	K	A	-3.1317
55	D	A	-2.6154
56	G	A	-2.0697
57	R	A	-1.7874
58	F	A	0.7448
59	Y	A	0.4123
60	N	A	-0.8880
61	F	A	-0.8467
62	D	A	-1.8415
63	I	A	-0.7916
64	T	A	-0.5313
65	Y	A	-0.0654
66	N	A	-1.0682
67	P	A	-0.5601

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	-0.2276	2.6405
4.5	-0.3095	2.6134
5.0	-0.403	2.5755
5.5	-0.4914	2.5409
6.0	-0.5587	2.5276
6.5	-0.6014	2.5424
7.0	-0.6306	2.5699
7.5	-0.6565	2.5904
8.0	-0.6792	2.6001
8.5	-0.6928	2.6036
9.0	-0.6908	2.6048