Project name: 4394e0801d49bae

Chain sequence(s)	A: HMSTGVYHIVKKGETAYSIARAYSISLEALAQVNGLSDVAQIKEGQVIFIPDAVEVIDDVMAEARKT
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                                          (00:01:35)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4394e0801d49bae/tmp/folded.pdb                (00:01:35)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:10)

• Minimal score value: -3.511
• Maximal score value: 2.1807
• Average score: -0.8266
• Total score value: -55.3812

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	-0.5480
2	M	A	0.4252
3	S	A	-0.4513
4	T	A	-0.2883
5	G	A	-0.0946
6	V	A	0.8858
7	Y	A	2.1807
8	H	A	0.0000
9	I	A	1.1490
10	V	A	0.0000
11	K	A	-3.1727
12	K	A	-3.3491
13	G	A	-2.1221
14	E	A	0.0000
15	T	A	-0.7542
16	A	A	0.0000
17	Y	A	0.8877
18	S	A	0.0000
19	I	A	0.0000
20	A	A	0.0000
21	R	A	-1.6432
22	A	A	-1.5912
23	Y	A	0.0000
24	S	A	-0.8899
25	I	A	-0.5015
26	S	A	-0.6429
27	L	A	-0.4901
28	E	A	-1.6445
29	A	A	-0.9554
30	L	A	0.0000
31	A	A	-1.0749
32	Q	A	-1.4126
33	V	A	-0.1030
34	N	A	-0.2861
35	G	A	-0.7727
36	L	A	-0.9130
37	S	A	-0.9521
38	D	A	-1.0598
39	V	A	-0.6266
40	A	A	-0.5871
41	Q	A	-1.6266
42	I	A	-1.4671
43	K	A	-3.0902
44	E	A	-3.5110
45	G	A	-1.6476
46	Q	A	-0.3593
47	V	A	1.7642
48	I	A	0.0000
49	F	A	1.3527
50	I	A	0.0000
51	P	A	-0.2857
52	D	A	-1.6045
53	A	A	-0.1637
54	V	A	0.6432
55	E	A	-0.7255
56	V	A	0.2440
57	I	A	-0.8804
58	D	A	-2.4815
59	D	A	-2.5892
60	V	A	0.0000
61	M	A	-1.7778
62	A	A	-2.0302
63	E	A	-3.0448
64	A	A	-2.3947
65	R	A	-3.1853
66	K	A	-3.1088
67	T	A	-2.0129

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	-0.775	2.6782
4.5	-0.8923	2.6402
5.0	-1.0322	2.5886
5.5	-1.1721	2.532
6.0	-1.2883	2.4792
6.5	-1.3615	2.4389
7.0	-1.3909	2.4159
7.5	-1.3922	2.4061
8.0	-1.3783	2.4024
8.5	-1.3518	2.4007
9.0	-1.3094	2.3987