Project name: 50d71ad69f9ba5

Chain sequence(s)	A: MPLPPHPGHPGYINFSYEKSHSQAINTDRTALVLTPLKWYQSMIRQPPLSPILPELPLEAWPATDKTKREEVD
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                                          (00:01:57)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/50d71ad69f9ba5/tmp/folded.pdb                 (00:01:57)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:13)

• Minimal score value: -4.2187
• Maximal score value: 2.5159
• Average score: -0.3676
• Total score value: -26.836

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	1.2971
2	P	A	0.9041
3	L	A	1.3594
4	P	A	0.1683
5	P	A	-0.5282
6	H	A	-1.1491
7	P	A	-1.0854
8	G	A	-1.0592
9	H	A	-1.3513
10	P	A	-0.6790
11	G	A	-0.4043
12	Y	A	0.5666
13	I	A	1.7666
14	N	A	0.5598
15	F	A	1.2393
16	S	A	0.0314
17	Y	A	0.1194
18	E	A	-1.4797
19	K	A	-2.3424
20	S	A	-1.5223
21	H	A	-1.6251
22	S	A	-1.9831
23	Q	A	-2.5733
24	A	A	-1.8967
25	I	A	-1.3086
26	N	A	-2.2898
27	T	A	-1.9302
28	D	A	-2.1718
29	R	A	-1.8915
30	T	A	-0.4309
31	A	A	0.3103
32	L	A	1.3771
33	V	A	2.0453
34	L	A	1.6201
35	T	A	1.2955
36	P	A	1.3307
37	L	A	1.4685
38	K	A	0.0488
39	W	A	1.2564
40	Y	A	1.6615
41	Q	A	0.0763
42	S	A	0.0680
43	M	A	1.0254
44	I	A	1.1218
45	R	A	-1.1418
46	Q	A	-0.7956
47	P	A	-0.4527
48	P	A	0.1202
49	L	A	1.3852
50	S	A	1.1712
51	P	A	1.5578
52	I	A	2.5159
53	L	A	2.0302
54	P	A	0.6913
55	E	A	-0.1743
56	L	A	0.8650
57	P	A	0.2076
58	L	A	0.9273
59	E	A	-0.5446
60	A	A	0.3996
61	W	A	0.8493
62	P	A	-0.1213
63	A	A	-0.7894
64	T	A	-1.3216
65	D	A	-2.9911
66	K	A	-3.3830
67	T	A	-3.0897
68	K	A	-4.2187
69	R	A	-4.2011
70	E	A	-3.8287
71	E	A	-3.1257
72	V	A	-0.7784
73	D	A	-1.6147

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	0.8342	5.2628
4.5	0.7448	5.1719
5.0	0.635	5.0455
5.5	0.5305	4.9672
6.0	0.4538	4.8961
6.5	0.4196	4.8433
7.0	0.4262	4.8141
7.5	0.458	4.8019
8.0	0.5027	4.7976
8.5	0.5557	4.7962
9.0	0.615	4.7957