Project name: f1d207522fb59c9

Chain sequence(s)	A: HMGVSDLEFGEISIRIKNLLKENEIGLSDLIVRLRPATEENTLKVVEWLVDNEQIFYKEGEILGVK
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                                          (00:02:47)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f1d207522fb59c9/tmp/folded.pdb                (00:02:47)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:36)

• Minimal score value: -3.7726
• Maximal score value: 0.7029
• Average score: -1.2678
• Total score value: -83.6768

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	-0.9635
2	M	A	-0.7176
3	G	A	-1.0439
4	V	A	-0.7625
5	S	A	-0.9140
6	D	A	-1.4318
7	L	A	-0.0041
8	E	A	-0.6711
9	F	A	-0.5001
10	G	A	-0.5481
11	E	A	-1.3200
12	I	A	0.0000
13	S	A	0.0761
14	I	A	0.7029
15	R	A	-0.8487
16	I	A	0.0000
17	K	A	-1.0527
18	N	A	-2.0203
19	L	A	-2.0462
20	L	A	0.0000
21	K	A	-3.7726
22	E	A	-3.7391
23	N	A	-3.4149
24	E	A	-2.6099
25	I	A	-1.6540
26	G	A	-1.1757
27	L	A	-0.7343
28	S	A	-0.7523
29	D	A	-0.6675
30	L	A	0.0000
31	I	A	-0.9783
32	V	A	-0.4233
33	R	A	-1.7614
34	L	A	0.0000
35	R	A	-2.3214
36	P	A	-1.6020
37	A	A	-1.8576
38	T	A	-1.7722
39	E	A	-2.7182
40	E	A	-2.7044
41	N	A	-1.7652
42	T	A	0.0000
43	L	A	-1.2790
44	K	A	-1.2987
45	V	A	0.0000
46	V	A	0.0000
47	E	A	-2.0887
48	W	A	-1.2541
49	L	A	0.0000
50	V	A	-1.6757
51	D	A	-2.7544
52	N	A	-2.4925
53	E	A	-3.0096
54	Q	A	-1.9532
55	I	A	0.0000
56	F	A	-0.7278
57	Y	A	-0.4352
58	K	A	-2.0607
59	E	A	-2.6931
60	G	A	-2.2164
61	E	A	-2.1843
62	I	A	-1.4913
63	L	A	0.0000
64	G	A	0.0000
65	V	A	-1.6863
66	K	A	-1.8859

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	-0.7794	1.6817
4.5	-0.9449	1.5882
5.0	-1.1614	1.4564
5.5	-1.3945	1.3131
6.0	-1.6048	1.1861
6.5	-1.757	1.0977
7.0	-1.8375	1.0604
7.5	-1.8622	1.0654
8.0	-1.855	1.0925
8.5	-1.8288	1.128
9.0	-1.7867	1.1655