Project name: PhoxHD_pH

Chain sequence(s)	A: ASQRRIRTTFTSAQLKELERVFAETHYPDIYTREELALKIDLTEARVQVWFQNRRAKFRKQER
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]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:01)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:23)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/1456fbf56376e92/tmp/folded.pdb                (00:01:23)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:52)

• Minimal score value: -4.6924
• Maximal score value: 1.0272
• Average score: -1.4421
• Total score value: -90.8549

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	A	A	-0.3190
2	S	A	-1.2812
3	Q	A	-2.0696
4	R	A	-3.0389
5	R	A	-2.4353
6	I	A	-0.4389
7	R	A	-2.1617
8	T	A	-1.1038
9	T	A	-0.7790
10	F	A	-0.2908
11	T	A	-0.3478
12	S	A	-0.6316
13	A	A	-0.7869
14	Q	A	-1.2465
15	L	A	-0.9578
16	K	A	-2.2560
17	E	A	-1.9406
18	L	A	0.0000
19	E	A	-2.0112
20	R	A	-2.3743
21	V	A	0.0000
22	F	A	0.0000
23	A	A	-1.3123
24	E	A	-2.0560
25	T	A	-1.0413
26	H	A	-0.6350
27	Y	A	0.3887
28	P	A	0.0000
29	D	A	-0.4938
30	I	A	1.0272
31	Y	A	0.6280
32	T	A	-0.5187
33	R	A	-1.5979
34	E	A	-2.1871
35	E	A	-2.6205
36	L	A	0.0000
37	A	A	0.0000
38	L	A	-1.2468
39	K	A	-2.2737
40	I	A	0.0000
41	D	A	-1.9540
42	L	A	-1.1278
43	T	A	-1.2953
44	E	A	-2.3095
45	A	A	-1.4418
46	R	A	0.0000
47	V	A	0.0000
48	Q	A	-1.4526
49	V	A	-1.2124
50	W	A	-0.7780
51	F	A	0.0000
52	Q	A	-1.5679
53	N	A	-1.6166
54	R	A	-1.9822
55	R	A	-2.1587
56	A	A	-2.7483
57	K	A	-3.7320
58	F	A	-3.4196
59	R	A	-4.5303
60	K	A	-4.5793
61	Q	A	-4.3092
62	E	A	-4.6924
63	R	A	-3.5369

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	-1.8929	2.8988
4.5	-1.9992	2.5937
5.0	-2.1373	2.226
5.5	-2.2777	1.8332
6.0	-2.3882	1.4507
6.5	-2.4444	1.1128
7.0	-2.441	0.8409
7.5	-2.3946	0.6268
8.0	-2.3256	0.4561
8.5	-2.2449	0.3317
9.0	-2.1571	0.2577