Project name: 5e9238537b89ad3

Chain sequence(s)	A: HMQKTFIGPHLRRLRIERGETQGQMARSLGISPSYVNLLENNERSVSVSVLLRLFEVYGVDWREIAE
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[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                                          (00:01:57)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5e9238537b89ad3/tmp/folded.pdb                (00:01:57)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:23)

• Minimal score value: -3.0718
• Maximal score value: 1.5529
• Average score: -0.9911
• Total score value: -66.4043

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	-1.0290
2	M	A	-0.4397
3	Q	A	-1.9705
4	K	A	-2.3587
5	T	A	0.0000
6	F	A	-0.1360
7	I	A	0.0000
8	G	A	0.0000
9	P	A	-1.1466
10	H	A	-0.9415
11	L	A	0.0000
12	R	A	-1.7784
13	R	A	-2.3715
14	L	A	0.0000
15	R	A	-1.5726
16	I	A	-0.5369
17	E	A	-2.3899
18	R	A	-2.4341
19	G	A	-1.3920
20	E	A	-1.3158
21	T	A	-0.7930
22	Q	A	-1.1833
23	G	A	-1.3973
24	Q	A	-2.1889
25	M	A	0.0000
26	A	A	0.0000
27	R	A	-2.3960
28	S	A	-1.5278
29	L	A	0.0000
30	G	A	-1.2857
31	I	A	-0.4393
32	S	A	-0.7023
33	P	A	-0.9573
34	S	A	-0.3846
35	Y	A	-0.6339
36	V	A	0.0000
37	N	A	-1.6373
38	L	A	-1.7289
39	L	A	0.0000
40	E	A	0.0000
41	N	A	-2.3942
42	N	A	-2.4412
43	E	A	-3.0718
44	R	A	-2.9120
45	S	A	-1.5731
46	V	A	0.0000
47	S	A	0.4916
48	V	A	1.5529
49	S	A	0.6582
50	V	A	0.0000
51	L	A	0.0000
52	L	A	0.1809
53	R	A	-0.7918
54	L	A	0.0000
55	F	A	-0.3176
56	E	A	-1.3961
57	V	A	-0.1936
58	Y	A	0.0000
59	G	A	-0.5716
60	V	A	-0.5551
61	D	A	-1.8008
62	W	A	-1.3655
63	R	A	-2.2937
64	E	A	-3.0077
65	I	A	-1.1232
66	A	A	-1.6250
67	E	A	-2.7851

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	-1.0626	1.3733
4.5	-1.1303	1.1798
5.0	-1.2238	0.9185
5.5	-1.3288	0.7127
6.0	-1.4274	0.7118
6.5	-1.5037	0.7546
7.0	-1.549	0.8385
7.5	-1.5657	0.9472
8.0	-1.5632	1.0667
8.5	-1.5494	1.1897
9.0	-1.5299	1.3125