Project name: b810b599e8a661d

Chain sequence(s)	A: HMNQQNPSDILLAKIKISEQSFEEISRRTGVPITMIYRHTQNKAPIDRQYAIMYAKYFGMDPSEILF
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.         (00:00:02)
[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                                          (00:02:01)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b810b599e8a661d/tmp/folded.pdb                (00:02:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:43)

• Minimal score value: -3.4244
• Maximal score value: 1.1089
• Average score: -1.1821
• Total score value: -79.2005

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	-1.0447
2	M	A	-0.5714
3	N	A	-2.1948
4	Q	A	-2.2467
5	Q	A	-2.1626
6	N	A	-1.7236
7	P	A	-1.0673
8	S	A	0.0000
9	D	A	-1.9779
10	I	A	-0.6471
11	L	A	0.0000
12	L	A	-0.3829
13	A	A	-0.2703
14	K	A	-0.5440
15	I	A	0.0000
16	K	A	-1.4934
17	I	A	0.4212
18	S	A	-0.7204
19	E	A	-2.0764
20	Q	A	-1.8437
21	S	A	-1.7594
22	F	A	-1.2500
23	E	A	-2.6348
24	E	A	-2.4480
25	I	A	0.0000
26	S	A	-2.1900
27	R	A	-3.4244
28	R	A	-3.3077
29	T	A	-1.7247
30	G	A	-1.5467
31	V	A	0.0000
32	P	A	-0.5128
33	I	A	-0.2392
34	T	A	0.0676
35	M	A	-0.2289
36	I	A	0.0000
37	Y	A	-0.1557
38	R	A	-2.1593
39	H	A	0.0000
40	T	A	0.0000
41	Q	A	-2.5596
42	N	A	-3.1011
43	K	A	-3.0502
44	A	A	-1.9921
45	P	A	-1.8464
46	I	A	0.0000
47	D	A	-2.5839
48	R	A	-2.8735
49	Q	A	-2.1859
50	Y	A	-1.3499
51	A	A	0.0000
52	I	A	-1.1109
53	M	A	-0.7818
54	Y	A	0.0000
55	A	A	0.0000
56	K	A	-1.9012
57	Y	A	-0.8587
58	F	A	-0.5969
59	G	A	-1.1246
60	M	A	-1.4525
61	D	A	-2.3517
62	P	A	-1.7723
63	S	A	-0.9311
64	E	A	-1.4977
65	I	A	0.0000
66	L	A	-0.3274
67	F	A	1.1089

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	-1.0597	3.813
4.5	-1.1446	3.7249
5.0	-1.2459	3.61
5.5	-1.3469	3.4873
6.0	-1.4268	3.3758
6.5	-1.4699	3.2943
7.0	-1.4763	3.2501
7.5	-1.4573	3.2318
8.0	-1.4223	3.2255
8.5	-1.3736	3.2234
9.0	-1.3115	3.2227