Project name: 937d891a73dd19a

Chain sequence(s)	A: HMAEDMQVFLGREGTATTALRPTGLGEFDGVRLNVVSEGNFIENGTKIRVTQIEGSRIVVKK
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.         (00:00:03)
[INFO]       PDB-Info: The input structure is globular. Max 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                                          (00:01:22)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/937d891a73dd19a/tmp/folded.pdb                (00:01:22)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:25)

• Minimal score value: -4.0178
• Maximal score value: 0.2105
• Average score: -1.5408
• Total score value: -95.5318

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	-1.1415
2	M	A	-0.3954
3	A	A	-1.3977
4	E	A	-2.6742
5	D	A	-2.4159
6	M	A	-1.4777
7	Q	A	-1.6253
8	V	A	0.2105
9	F	A	0.0000
10	L	A	-0.1356
11	G	A	-1.1607
12	R	A	-2.3147
13	E	A	-4.0178
14	G	A	0.0000
15	T	A	-2.8100
16	A	A	0.0000
17	T	A	-1.4005
18	T	A	-1.1907
19	A	A	-1.4818
20	L	A	0.0000
21	R	A	-2.4972
22	P	A	-1.9196
23	T	A	-1.3228
24	G	A	-0.8536
25	L	A	-0.8300
26	G	A	0.0000
27	E	A	-2.4067
28	F	A	0.0000
29	D	A	-2.5550
30	G	A	-1.4999
31	V	A	-0.8234
32	R	A	-2.1780
33	L	A	-1.4451
34	N	A	-1.9278
35	V	A	0.0000
36	V	A	-1.5566
37	S	A	0.0000
38	E	A	-3.1068
39	G	A	-2.2779
40	N	A	-2.6292
41	F	A	-1.7194
42	I	A	0.0000
43	E	A	-2.8395
44	N	A	-2.3651
45	G	A	-1.9819
46	T	A	-2.3729
47	K	A	-3.6692
48	I	A	0.0000
49	R	A	-3.9397
50	V	A	0.0000
51	T	A	-1.5931
52	Q	A	-1.7930
53	I	A	-1.4522
54	E	A	-2.7852
55	G	A	-2.2558
56	S	A	-1.6233
57	R	A	-2.5729
58	I	A	0.0000
59	V	A	0.0000
60	V	A	0.0000
61	K	A	-3.5341
62	K	A	-3.7759

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 globular. Max score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	-1.3907	0.7538
4.5	-1.4968	0.6165
5.0	-1.6328	0.4439
5.5	-1.7729	0.2592
6.0	-1.8907	0.0791
6.5	-1.9644	0.0
7.0	-1.9904	0.0
7.5	-1.9846	0.0
8.0	-1.9635	0.0
8.5	-1.9345	0.0
9.0	-1.8975	0.0