Project name: b7cea46e700cfeb

Chain sequence(s)	A: MPLPPHPGHPGYINFSYEVLTPLKWYQSMIRQPPLSPILPELPLEAWPATDKTKREEVD
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.         (00:00:01)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:07)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b7cea46e700cfeb/tmp/folded.pdb                (00:01:07)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:39)

• Minimal score value: -4.9951
• Maximal score value: 2.2336
• Average score: -0.4204
• Total score value: -24.8039

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	1.2985
2	P	A	0.9058
3	L	A	1.3637
4	P	A	0.1444
5	P	A	-0.5859
6	H	A	-1.2902
7	P	A	-1.0025
8	G	A	-0.9012
9	H	A	-1.1683
10	P	A	-0.4067
11	G	A	0.2276
12	Y	A	1.0549
13	I	A	1.0099
14	N	A	0.2776
15	F	A	1.9117
16	S	A	1.5247
17	Y	A	1.4338
18	E	A	-0.0815
19	V	A	0.7353
20	L	A	1.3174
21	T	A	0.6721
22	P	A	0.6453
23	L	A	1.1455
24	K	A	0.0713
25	W	A	1.3744
26	Y	A	1.8769
27	Q	A	0.3130
28	S	A	0.0798
29	M	A	0.7890
30	I	A	0.9911
31	R	A	-1.2724
32	Q	A	-1.3688
33	P	A	-0.5210
34	P	A	0.0754
35	L	A	1.3500
36	S	A	0.9727
37	P	A	1.1665
38	I	A	2.2336
39	L	A	1.0789
40	P	A	-0.1473
41	E	A	-1.0935
42	L	A	0.1615
43	P	A	-0.0959
44	L	A	0.2828
45	E	A	-1.3246
46	A	A	-0.7140
47	W	A	-0.6148
48	P	A	-1.7194
49	A	A	-1.9367
50	T	A	-2.3570
51	D	A	-3.9365
52	K	A	-4.4890
53	T	A	-3.7650
54	K	A	-4.8225
55	R	A	-4.9951
56	E	A	-4.7681
57	E	A	-3.7906
58	V	A	-1.5251
59	D	A	-2.5954

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	1.1965	5.2204
4.5	1.0986	5.1577
5.0	0.9639	5.047
5.5	0.8215	4.9725
6.0	0.7046	4.9135
6.5	0.6376	4.8621
7.0	0.6249	4.827
7.5	0.6523	4.8093
8.0	0.7012	4.8023
8.5	0.7609	4.8
9.0	0.8288	4.7992