Project name: 866623a4886d14d

Chain sequence(s)	A: HMKDFTERQIEIMEAATLRIDKFGIQELTIKNLASDLSLSEAALYRHFKSKNEILLGLLTYFIL
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.         (00:00:02)
[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                                          (00:02:17)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/866623a4886d14d/tmp/folded.pdb                (00:02:17)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:28)

• Minimal score value: -2.7411
• Maximal score value: 3.9675
• Average score: -0.5179
• Total score value: -33.1475

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	-1.3310
2	M	A	-0.6019
3	K	A	-2.1534
4	D	A	-2.4813
5	F	A	-1.6375
6	T	A	-1.9816
7	E	A	-2.7411
8	R	A	-2.4936
9	Q	A	-2.0224
10	I	A	-1.5802
11	E	A	-2.1779
12	I	A	0.0000
13	M	A	0.0000
14	E	A	-1.2900
15	A	A	-0.7395
16	A	A	0.0000
17	T	A	-0.2679
18	L	A	0.2790
19	R	A	-0.2905
20	I	A	0.0135
21	D	A	-1.2153
22	K	A	-1.1293
23	F	A	0.6919
24	G	A	0.1779
25	I	A	0.5157
26	Q	A	-0.5312
27	E	A	-0.6214
28	L	A	0.0000
29	T	A	-1.0111
30	I	A	-1.3989
31	K	A	-2.2738
32	N	A	-1.5898
33	L	A	0.0000
34	A	A	0.0000
35	S	A	-1.4806
36	D	A	-1.5220
37	L	A	-0.8218
38	S	A	-0.6039
39	L	A	-0.5137
40	S	A	-0.7278
41	E	A	-1.6164
42	A	A	-1.0116
43	A	A	-0.7101
44	L	A	0.0000
45	Y	A	-1.1908
46	R	A	-2.1470
47	H	A	-1.6445
48	F	A	0.0000
49	K	A	-2.4110
50	S	A	-1.4901
51	K	A	-1.2701
52	N	A	-1.6705
53	E	A	-1.4240
54	I	A	0.0000
55	L	A	0.5264
56	L	A	1.2785
57	G	A	0.0000
58	L	A	0.0000
59	L	A	2.9004
60	T	A	2.5872
61	Y	A	2.6358
62	F	A	3.5870
63	I	A	3.9675
64	L	A	3.5082

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	-0.4005	6.158
4.5	-0.5065	6.158
5.0	-0.6345	6.158
5.5	-0.7606	6.158
6.0	-0.8586	6.158
6.5	-0.9105	6.158
7.0	-0.9174	6.158
7.5	-0.8944	6.158
8.0	-0.855	6.1579
8.5	-0.803	6.1577
9.0	-0.7356	6.1569