Project name: 8acd0fcc972fe70

Chain sequence(s)	A: HMIEKPTALEAIKFRMEQLDLKPRDLVPDIGSRSRVSEVLSGQRPLTIDMIRSLHERWGIPLASLIN
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                                          (00:02:50)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8acd0fcc972fe70/tmp/folded.pdb                (00:02:50)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:24)

• Minimal score value: -3.3503
• Maximal score value: 1.7748
• Average score: -1.0585
• Total score value: -70.9179

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	-0.1631
2	M	A	0.8545
3	I	A	0.9918
4	E	A	-1.3895
5	K	A	-1.9615
6	P	A	-1.1217
7	T	A	-0.9316
8	A	A	0.0044
9	L	A	-0.1789
10	E	A	-0.7053
11	A	A	0.0000
12	I	A	0.0000
13	K	A	-0.9304
14	F	A	0.0663
15	R	A	-1.0067
16	M	A	0.0000
17	E	A	-2.6957
18	Q	A	-1.9845
19	L	A	-1.3040
20	D	A	-2.7032
21	L	A	-2.4509
22	K	A	-3.1785
23	P	A	-2.4193
24	R	A	-3.3034
25	D	A	-2.7090
26	L	A	0.0000
27	V	A	-1.5032
28	P	A	-0.9377
29	D	A	0.0000
30	I	A	0.0000
31	G	A	-0.9811
32	S	A	-1.7059
33	R	A	-2.9491
34	S	A	-1.9260
35	R	A	-2.2695
36	V	A	0.0000
37	S	A	-1.8515
38	E	A	-2.1220
39	V	A	0.0000
40	L	A	-0.9939
41	S	A	-1.1937
42	G	A	-1.5490
43	Q	A	-2.3646
44	R	A	-2.3308
45	P	A	-1.0008
46	L	A	0.0289
47	T	A	0.0881
48	I	A	1.0819
49	D	A	-1.2788
50	M	A	0.0000
51	I	A	-0.2778
52	R	A	-2.3214
53	S	A	-2.2203
54	L	A	0.0000
55	H	A	-2.5173
56	E	A	-3.3503
57	R	A	-3.1294
58	W	A	-1.7045
59	G	A	-1.8322
60	I	A	0.0000
61	P	A	-0.3730
62	L	A	0.0431
63	A	A	0.4071
64	S	A	0.0000
65	L	A	0.0000
66	I	A	1.7748
67	N	A	-0.4378

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	-0.9207	3.4635
4.5	-0.9897	3.4635
5.0	-1.0799	3.4635
5.5	-1.175	3.4635
6.0	-1.2577	3.4635
6.5	-1.3198	3.4635
7.0	-1.3591	3.4635
7.5	-1.3769	3.4635
8.0	-1.3791	3.4635
8.5	-1.3703	3.4635
9.0	-1.3514	3.4635