Project name: b821eb85e6b9414

Chain sequence(s)	A: MPLPPHPGHPGYINFSYEVLTPLKWYQNMIRHPSLLPDLPLEAWPATDKTKREEVD
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.         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:13)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b821eb85e6b9414/tmp/folded.pdb                (00:02:13)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:34)

• Minimal score value: -5.2241
• Maximal score value: 2.0657
• Average score: -0.486
• Total score value: -27.2157

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	M	A	1.3146
2	P	A	0.9345
3	L	A	1.4054
4	P	A	0.1982
5	P	A	-0.5105
6	H	A	-1.3364
7	P	A	-0.8711
8	G	A	-1.0363
9	H	A	-1.1164
10	P	A	-0.3009
11	G	A	0.1528
12	Y	A	1.5583
13	I	A	1.4031
14	N	A	0.6033
15	F	A	2.0657
16	S	A	1.6331
17	Y	A	1.6899
18	E	A	0.0312
19	V	A	1.0768
20	L	A	1.8087
21	T	A	0.8544
22	P	A	0.8454
23	L	A	1.5717
24	K	A	-0.1379
25	W	A	1.2180
26	Y	A	1.3942
27	Q	A	-0.5990
28	N	A	-1.1609
29	M	A	0.2547
30	I	A	0.1212
31	R	A	-1.8775
32	H	A	-1.1888
33	P	A	-0.5186
34	S	A	-0.2704
35	L	A	0.4157
36	L	A	1.1320
37	P	A	0.0914
38	D	A	-0.7537
39	L	A	0.5817
40	P	A	0.2520
41	L	A	0.7438
42	E	A	-1.0439
43	A	A	-0.4898
44	W	A	0.1685
45	P	A	-1.1678
46	A	A	-1.5890
47	T	A	-2.4332
48	D	A	-4.3119
49	K	A	-4.5146
50	T	A	-3.8123
51	K	A	-4.8111
52	R	A	-5.2241
53	E	A	-4.6405
54	E	A	-3.9537
55	V	A	-1.0980
56	D	A	-1.9677

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	0.7595	5.2901
4.5	0.6511	5.2104
5.0	0.5109	5.0839
5.5	0.3739	4.9298
6.0	0.2714	4.7731
6.5	0.2147	4.6384
7.0	0.199	4.5477
7.5	0.2127	4.5027
8.0	0.2431	4.5235
8.5	0.2837	4.7657
9.0	0.335	5.005