Project name: 385fcf5404abcd4

Chain sequence(s)	A: HMHQYTVEAGYSFEEMVRIMAAALAGTSSRAGSTITFKGVDGTTDRILGSFDAENNRTGAILDG
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                                          (00:01:07)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/385fcf5404abcd4/tmp/folded.pdb                (00:01:07)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:34)

• Minimal score value: -3.3394
• Maximal score value: 1.8986
• Average score: -0.5521
• Total score value: -35.3351

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	-0.7385
2	M	A	0.2713
3	H	A	-0.4117
4	Q	A	-0.7050
5	Y	A	0.6741
6	T	A	0.1623
7	V	A	0.4251
8	E	A	-1.0486
9	A	A	-0.7333
10	G	A	-0.4299
11	Y	A	-0.3925
12	S	A	-0.0521
13	F	A	0.3007
14	E	A	-0.8952
15	E	A	-1.1920
16	M	A	-0.0747
17	V	A	0.4617
18	R	A	-0.2686
19	I	A	0.0000
20	M	A	0.9350
21	A	A	1.1673
22	A	A	0.0000
23	A	A	1.1022
24	L	A	1.8986
25	A	A	1.1920
26	G	A	0.2941
27	T	A	-0.1857
28	S	A	-0.7980
29	S	A	-1.1027
30	R	A	-1.9725
31	A	A	-1.1235
32	G	A	-0.9643
33	S	A	-1.2992
34	T	A	-0.9345
35	I	A	-0.8491
36	T	A	-0.3170
37	F	A	-0.0832
38	K	A	-1.0289
39	G	A	0.0000
40	V	A	0.7116
41	D	A	-1.3504
42	G	A	-0.9899
43	T	A	-0.8572
44	T	A	-1.0495
45	D	A	-1.1817
46	R	A	-0.6297
47	I	A	0.0000
48	L	A	0.6427
49	G	A	0.0000
50	S	A	-1.0114
51	F	A	-2.1554
52	D	A	-2.5826
53	A	A	-2.0044
54	E	A	-3.1627
55	N	A	-3.3394
56	N	A	-3.2652
57	R	A	-3.0895
58	T	A	-1.6654
59	G	A	-0.4570
60	A	A	0.6521
61	I	A	1.8758
62	L	A	0.5037
63	D	A	-1.2966
64	G	A	-0.9167

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	-0.2628	3.3932
4.5	-0.3616	3.3145
5.0	-0.4815	3.2222
5.5	-0.6065	3.1242
6.0	-0.7233	3.0242
6.5	-0.8231	2.9238
7.0	-0.9004	2.866
7.5	-0.9559	2.866
8.0	-0.9934	2.866
8.5	-1.0162	2.866
9.0	-1.027	2.866