Project name: 868895600c55c12

Chain sequence(s)	A: HMAEGDVVAARREHILEIARSAGSVAVEDLAERLGVTPQTIRKDLNVLAGQSLLSRIHGGALVTSG
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 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                                          (00:02:33)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/868895600c55c12/tmp/folded.pdb                (00:02:33)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:58)

• Minimal score value: -3.6622
• Maximal score value: 0.6348
• Average score: -1.0302
• Total score value: -67.994

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	-0.8237
2	M	A	0.0564
3	A	A	-0.7565
4	E	A	-1.7077
5	G	A	-1.1251
6	D	A	-1.0072
7	V	A	0.5584
8	V	A	-0.2307
9	A	A	-0.8018
10	A	A	-0.7178
11	R	A	-0.8704
12	R	A	-1.5633
13	E	A	-2.6699
14	H	A	-2.3816
15	I	A	0.0000
16	L	A	-1.8875
17	E	A	-3.0851
18	I	A	-1.6978
19	A	A	0.0000
20	R	A	-2.3570
21	S	A	-1.5054
22	A	A	-0.7793
23	G	A	-0.8033
24	S	A	-0.0679
25	V	A	0.0000
26	A	A	-1.1252
27	V	A	0.0000
28	E	A	-3.2768
29	D	A	-3.5758
30	L	A	0.0000
31	A	A	0.0000
32	E	A	-3.6622
33	R	A	-3.3303
34	L	A	-1.6685
35	G	A	-1.5021
36	V	A	-0.8419
37	T	A	-1.0603
38	P	A	-2.1412
39	Q	A	-2.1943
40	T	A	-1.5088
41	I	A	0.0000
42	R	A	-2.9877
43	K	A	-2.6810
44	D	A	0.0000
45	L	A	0.0000
46	N	A	-2.2986
47	V	A	-0.9548
48	L	A	0.0000
49	A	A	-0.9457
50	G	A	-1.1653
51	Q	A	-1.2367
52	S	A	-0.6876
53	L	A	0.1556
54	L	A	0.0000
55	S	A	-0.2211
56	R	A	-0.8539
57	I	A	0.1829
58	H	A	-0.7710
59	G	A	-0.9369
60	G	A	0.0000
61	A	A	0.0000
62	L	A	0.6348
63	V	A	-0.1397
64	T	A	-0.1263
65	S	A	-0.4246
66	G	A	-0.4248

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	-1.0448	1.6627
4.5	-1.1328	1.4373
5.0	-1.2437	1.1699
5.5	-1.3581	0.8901
6.0	-1.4609	0.6225
6.5	-1.5422	0.3893
7.0	-1.5972	0.1991
7.5	-1.6302	0.1073
8.0	-1.6498	0.1073
8.5	-1.6602	0.1073
9.0	-1.6608	0.1073