Project name: e68dc43ba93791d

Chain sequence(s)	A: HMEDIHLTPTEKDIVTLIAGGKTTKEVASIRSLSYHTVVTHRKNIFRKLGISSIHALTIYAVKARLID
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                                          (00:01:55)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e68dc43ba93791d/tmp/folded.pdb                (00:01:55)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:48)

• Minimal score value: -3.0398
• Maximal score value: 0.9839
• Average score: -0.7784
• Total score value: -52.9325

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	-1.3158
2	M	A	-0.7496
3	E	A	-2.5425
4	D	A	-2.6882
5	I	A	-1.7667
6	H	A	-1.8964
7	L	A	0.0000
8	T	A	-0.8418
9	P	A	-1.1241
10	T	A	-1.0659
11	E	A	0.0000
12	K	A	-1.6982
13	D	A	-1.8526
14	I	A	0.0000
15	V	A	0.0000
16	T	A	-1.0310
17	L	A	-0.6793
18	I	A	0.0000
19	A	A	0.0000
20	G	A	-0.7778
21	G	A	-1.1084
22	K	A	-1.4217
23	T	A	-1.3582
24	T	A	-1.0960
25	K	A	-1.9261
26	E	A	-1.4004
27	V	A	0.0000
28	A	A	0.0000
29	S	A	-0.2040
30	I	A	0.6167
31	R	A	-0.1495
32	S	A	0.1971
33	L	A	0.1345
34	S	A	-0.3019
35	Y	A	-0.3785
36	H	A	-0.7948
37	T	A	-0.4212
38	V	A	0.0000
39	V	A	-0.6845
40	T	A	-0.9723
41	H	A	-1.3086
42	R	A	-1.6240
43	K	A	-2.6630
44	N	A	-2.2936
45	I	A	0.0000
46	F	A	0.0000
47	R	A	-3.0398
48	K	A	-2.2465
49	L	A	0.0000
50	G	A	-1.3102
51	I	A	-0.8522
52	S	A	-0.7605
53	S	A	-0.3046
54	I	A	0.3891
55	H	A	-0.3359
56	A	A	0.3397
57	L	A	0.0000
58	T	A	0.5358
59	I	A	0.9839
60	Y	A	0.3555
61	A	A	0.0000
62	V	A	0.1590
63	K	A	-1.1437
64	A	A	-0.8608
65	R	A	-1.9121
66	L	A	-1.1693
67	I	A	-0.7392
68	D	A	-1.8324

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	-1.357	0.9095
4.5	-1.4045	0.833
5.0	-1.4514	0.748
5.5	-1.4788	0.6726
6.0	-1.4724	0.661
6.5	-1.4315	0.7821
7.0	-1.3717	0.9116
7.5	-1.3078	1.0457
8.0	-1.2434	1.1815
8.5	-1.1756	1.3176
9.0	-1.0997	1.4528