Project name: e330f8c4d0eb62d

Chain sequence(s)	A: HMGGESDALYDKAVEIVLSTKRPTISSVQRHLSIGYNRAANLIEAMEKAGIVSAPDSSGKRTILTPVGP
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                                          (00:01:16)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e330f8c4d0eb62d/tmp/folded.pdb                (00:01:16)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:06)

• Minimal score value: -3.0534
• Maximal score value: 1.4399
• Average score: -1.2214
• Total score value: -84.2779

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	-0.6583
2	M	A	-0.2813
3	G	A	-1.3195
4	G	A	-1.9375
5	E	A	-2.4352
6	S	A	-2.1712
7	D	A	-3.0086
8	A	A	-2.4147
9	L	A	-2.0480
10	Y	A	-2.3511
11	D	A	-3.0534
12	K	A	-2.7921
13	A	A	0.0000
14	V	A	-1.4256
15	E	A	-2.4622
16	I	A	-1.8385
17	V	A	0.0000
18	L	A	-0.8511
19	S	A	-1.0394
20	T	A	-1.5889
21	K	A	-2.3722
22	R	A	-2.7028
23	P	A	0.0000
24	T	A	-1.1468
25	I	A	-0.6541
26	S	A	-0.6449
27	S	A	-1.4707
28	V	A	0.0000
29	Q	A	-1.4770
30	R	A	-2.3065
31	H	A	-2.0121
32	L	A	-1.2893
33	S	A	-0.9195
34	I	A	-0.7720
35	G	A	-0.7398
36	Y	A	-0.2737
37	N	A	-1.7603
38	R	A	-2.2565
39	A	A	0.0000
40	A	A	-1.4882
41	N	A	-2.3560
42	L	A	0.0000
43	I	A	0.0000
44	E	A	-2.4339
45	A	A	-1.6352
46	M	A	0.0000
47	E	A	-1.8785
48	K	A	-2.3258
49	A	A	-1.0739
50	G	A	-0.6576
51	I	A	0.2019
52	V	A	0.0000
53	S	A	-0.7622
54	A	A	-1.2603
55	P	A	-1.9812
56	D	A	-2.5921
57	S	A	-1.5803
58	S	A	-1.6548
59	G	A	-2.1202
60	K	A	-2.9714
61	R	A	-2.0227
62	T	A	-0.9592
63	I	A	0.3497
64	L	A	1.4399
65	T	A	0.8993
66	P	A	0.5798
67	V	A	0.7195
68	G	A	-0.0332
69	P	A	-0.2065

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	-1.2986	3.0871
4.5	-1.3826	3.0871
5.0	-1.4818	3.0871
5.5	-1.5808	3.0871
6.0	-1.664	3.0871
6.5	-1.7178	3.0871
7.0	-1.7365	3.0871
7.5	-1.7249	3.0871
8.0	-1.6917	3.0871
8.5	-1.6421	3.0871
9.0	-1.5776	3.0871