Project name: 62fa4f34892f512

Chain sequence(s)	A: HMDIEYDEVKILIIEELTKYANEHNGFVNNKYLESLDLFNLVDIDDIEEIKSKLAENQIEFI
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                                          (00:02:57)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/62fa4f34892f512/tmp/folded.pdb                (00:02:57)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:13)

• Minimal score value: -3.3121
• Maximal score value: 1.4675
• Average score: -1.4201
• Total score value: -88.0479

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	-0.9640
2	M	A	-0.3974
3	D	A	-1.9396
4	I	A	-1.6421
5	E	A	-2.6982
6	Y	A	-1.3364
7	D	A	-2.4339
8	E	A	-2.4879
9	V	A	0.0000
10	K	A	-0.6237
11	I	A	-0.1351
12	L	A	0.1082
13	I	A	0.0000
14	I	A	-0.7505
15	E	A	-1.4335
16	E	A	-1.6319
17	L	A	0.0000
18	T	A	-2.1848
19	K	A	-3.1712
20	Y	A	-2.1428
21	A	A	0.0000
22	N	A	-3.0272
23	E	A	-3.1951
24	H	A	-2.2548
25	N	A	-2.2827
26	G	A	-2.1215
27	F	A	-0.3774
28	V	A	0.0000
29	N	A	-0.5707
30	N	A	-1.4075
31	K	A	-2.3669
32	Y	A	-1.2085
33	L	A	0.0000
34	E	A	-2.9640
35	S	A	-1.9923
36	L	A	-1.5505
37	D	A	-1.9536
38	L	A	-0.5503
39	F	A	-1.0662
40	N	A	-1.4196
41	L	A	0.3008
42	V	A	-0.1442
43	D	A	-1.0584
44	I	A	-0.0992
45	D	A	-2.2313
46	D	A	-1.8566
47	I	A	-1.4995
48	E	A	-2.9661
49	E	A	-2.7034
50	I	A	0.0000
51	K	A	-2.5113
52	S	A	-2.5506
53	K	A	-2.3673
54	L	A	0.0000
55	A	A	-2.6826
56	E	A	-3.3121
57	N	A	-3.1802
58	Q	A	-2.7855
59	I	A	0.0000
60	E	A	-1.8457
61	F	A	0.1514
62	I	A	1.4675

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	-0.4911	2.8801
4.5	-0.7055	2.8381
5.0	-0.9852	2.7651
5.5	-1.2916	2.673
6.0	-1.578	2.5852
6.5	-1.806	2.5244
7.0	-1.9577	2.5053
7.5	-2.0428	2.5276
8.0	-2.0836	2.5765
8.5	-2.0912	2.6372
9.0	-2.0664	2.7018