Project name: 123fe96260c0925

Chain sequence(s)	A: HMDHERKSLKEQLREAVLADIDFSRENSEEDLWEKIDEQIVLKAREQSITVEERMKLRRELFSSL
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                                          (00:05:18)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/123fe96260c0925/tmp/folded.pdb                (00:05:18)
[INFO]       Main:     Simulation completed successfully.                                          (00:07:13)

• Minimal score value: -4.0014
• Maximal score value: 0.4974
• Average score: -1.7824
• Total score value: -115.8577

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	-1.1042
2	M	A	-0.9031
3	D	A	-3.0488
4	H	A	-3.2933
5	E	A	-4.0014
6	R	A	-3.9233
7	K	A	-3.0666
8	S	A	-1.9531
9	L	A	-1.1816
10	K	A	-2.1841
11	E	A	-2.6595
12	Q	A	-2.1875
13	L	A	0.0000
14	R	A	-1.9099
15	E	A	-1.9137
16	A	A	-1.4188
17	V	A	0.0000
18	L	A	-0.2447
19	A	A	-0.6522
20	D	A	-1.3176
21	I	A	0.0000
22	D	A	-1.2065
23	F	A	0.3168
24	S	A	-0.7607
25	R	A	-2.2025
26	E	A	-2.7609
27	N	A	-2.3074
28	S	A	-2.6400
29	E	A	-3.1729
30	E	A	-3.4116
31	D	A	-3.0237
32	L	A	-2.0861
33	W	A	-2.8203
34	E	A	-3.6565
35	K	A	-2.4993
36	I	A	0.0000
37	D	A	-2.5960
38	E	A	-2.5283
39	Q	A	-1.7169
40	I	A	0.0000
41	V	A	-0.9672
42	L	A	-0.7594
43	K	A	-1.5277
44	A	A	-1.5465
45	R	A	-2.5635
46	E	A	-2.7795
47	Q	A	-1.8527
48	S	A	-1.1544
49	I	A	0.0000
50	T	A	-0.5057
51	V	A	0.1825
52	E	A	-1.9645
53	E	A	-2.2742
54	R	A	-2.1044
55	M	A	-2.1064
56	K	A	-3.4357
57	L	A	-2.7675
58	R	A	-3.2911
59	R	A	-3.3386
60	E	A	-3.0654
61	L	A	0.0000
62	F	A	-0.9166
63	S	A	-0.9078
64	S	A	-0.6726
65	L	A	0.4974

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	-1.842	2.4876
4.5	-2.0671	2.2664
5.0	-2.358	2.014
5.5	-2.6664	1.7513
6.0	-2.9419	1.4954
6.5	-3.1436	1.262
7.0	-3.2591	1.0594
7.5	-3.3108	0.8843
8.0	-3.327	0.7364
8.5	-3.3205	0.6267
9.0	-3.2933	0.562