Project name: b310b4378766399

Chain sequence(s)	A: HMEGIANQILKFIRENPASSSRAIHLAAGKGSFATTKREINALVKTGQLVAEGQSRATRYRIS
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.         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:28)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b310b4378766399/tmp/folded.pdb                (00:03:28)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:00)

• Minimal score value: -3.5637
• Maximal score value: 0.6466
• Average score: -1.344
• Total score value: -84.6741

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	-1.0446
2	M	A	-0.4830
3	E	A	-1.9992
4	G	A	-1.4955
5	I	A	-1.2230
6	A	A	-1.2218
7	N	A	-1.7850
8	Q	A	-1.9299
9	I	A	0.0000
10	L	A	-1.8152
11	K	A	-2.7677
12	F	A	-2.2174
13	I	A	0.0000
14	R	A	-3.5637
15	E	A	-3.5097
16	N	A	-2.6608
17	P	A	-2.0775
18	A	A	-1.4766
19	S	A	0.0000
20	S	A	-1.7514
21	S	A	-1.4990
22	R	A	-1.9271
23	A	A	-0.6317
24	I	A	0.0000
25	H	A	-0.6252
26	L	A	0.6466
27	A	A	0.0758
28	A	A	0.0000
29	G	A	-0.8935
30	K	A	-1.9511
31	G	A	-1.3822
32	S	A	-1.0067
33	F	A	-0.8382
34	A	A	-0.8377
35	T	A	-1.4284
36	T	A	0.0000
37	K	A	-2.3987
38	R	A	-2.7287
39	E	A	-2.0453
40	I	A	0.0000
41	N	A	-2.2935
42	A	A	-1.8017
43	L	A	0.0000
44	V	A	-1.1163
45	K	A	-1.9305
46	T	A	-1.1884
47	G	A	-1.0430
48	Q	A	-0.9926
49	L	A	0.0000
50	V	A	-0.3738
51	A	A	-0.9206
52	E	A	-1.2967
53	G	A	-1.8348
54	Q	A	-2.2458
55	S	A	-1.9464
56	R	A	-2.7085
57	A	A	-1.8428
58	T	A	-1.9152
59	R	A	-2.3199
60	Y	A	-1.2091
61	R	A	-1.7782
62	I	A	-1.1015
63	S	A	-0.3217

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	-1.8541	0.4501
4.5	-1.8822	0.4594
5.0	-1.9185	0.4783
5.5	-1.9509	0.5067
6.0	-1.9627	0.5419
6.5	-1.9421	0.5878
7.0	-1.891	0.6483
7.5	-1.8203	0.7192
8.0	-1.7401	0.7947
8.5	-1.6562	0.8718
9.0	-1.5718	0.9491