Project name: 2c73dd8b6a602f2

Chain sequence(s)	A: HMPEIDEVAVLTDDYWWWETSERVQVLQIVLGMDADWTYGPATYERHLQALISREIQLSYLPVPP
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:03)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:15)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/2c73dd8b6a602f2/tmp/folded.pdb                (00:01:15)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:45)

• Minimal score value: -2.6006
• Maximal score value: 1.9387
• Average score: -0.4308
• Total score value: -28.0034

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	-0.8150
2	M	A	0.0663
3	P	A	-0.9454
4	E	A	-2.1790
5	I	A	-1.1072
6	D	A	-2.1331
7	E	A	-1.3611
8	V	A	0.3299
9	A	A	-0.3845
10	V	A	-0.5066
11	L	A	0.0000
12	T	A	-0.2280
13	D	A	-0.9603
14	D	A	-1.6443
15	Y	A	0.0000
16	W	A	1.3251
17	W	A	1.4743
18	W	A	1.4658
19	E	A	0.6403
20	T	A	-0.2388
21	S	A	-1.0372
22	E	A	-2.0903
23	R	A	-1.0224
24	V	A	0.0000
25	Q	A	-0.7815
26	V	A	0.3958
27	L	A	0.0000
28	Q	A	0.0000
29	I	A	1.3054
30	V	A	0.8155
31	L	A	-0.1985
32	G	A	-0.1437
33	M	A	-0.7463
34	D	A	-1.8084
35	A	A	-1.2917
36	D	A	-2.1730
37	W	A	-0.8110
38	T	A	-0.2252
39	Y	A	0.0000
40	G	A	0.0000
41	P	A	-0.6671
42	A	A	-0.9058
43	T	A	0.0000
44	Y	A	-1.1010
45	E	A	-2.6006
46	R	A	-2.5033
47	H	A	0.0000
48	L	A	-0.5967
49	Q	A	-1.6362
50	A	A	0.0000
51	L	A	0.0000
52	I	A	0.4113
53	S	A	-0.8152
54	R	A	-1.9644
55	E	A	-2.1132
56	I	A	-0.6306
57	Q	A	-0.7755
58	L	A	0.5517
59	S	A	0.3026
60	Y	A	0.4456
61	L	A	0.6186
62	P	A	0.0000
63	V	A	1.9387
64	P	A	0.7082
65	P	A	0.3436

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	0.6983	5.3586
4.5	0.55	5.2548
5.0	0.3663	5.153
5.5	0.1673	5.1384
6.0	-0.0265	5.1275
6.5	-0.1962	5.1213
7.0	-0.3316	5.1188
7.5	-0.4374	5.1178
8.0	-0.5219	5.1175
8.5	-0.5851	5.1174
9.0	-0.6245	5.1173