Project name: 4441ebe94674ca7

Chain sequence(s)	A: HMSAADMQVFVGRKGVTSTPLRPTGLAEFNGVRLNVASQGDFIPKDTPVIVDHVEGASVVVRRLP
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.         (00:00:02)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:22)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4441ebe94674ca7/tmp/folded.pdb                (00:01:22)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:35)

• Minimal score value: -3.0828
• Maximal score value: 0.8822
• Average score: -1.0733
• Total score value: -69.767

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	-0.8176
2	M	A	-0.1936
3	S	A	-0.7145
4	A	A	-0.8246
5	A	A	-0.5971
6	D	A	-1.1509
7	M	A	0.0000
8	Q	A	-0.8553
9	V	A	0.8822
10	F	A	0.0000
11	V	A	0.1792
12	G	A	-0.6181
13	R	A	-1.4868
14	K	A	-2.4215
15	G	A	-1.7172
16	V	A	-1.2355
17	T	A	0.0000
18	S	A	-1.3651
19	T	A	-1.2891
20	P	A	-1.5409
21	L	A	0.0000
22	R	A	-2.4018
23	P	A	-2.0185
24	T	A	-1.1043
25	G	A	-0.8879
26	L	A	-0.7812
27	A	A	0.0000
28	E	A	-2.1419
29	F	A	0.0000
30	N	A	-2.0294
31	G	A	-1.2940
32	V	A	-0.9286
33	R	A	-2.1316
34	L	A	0.0000
35	N	A	-1.3528
36	V	A	0.0000
37	A	A	-1.5355
38	S	A	0.0000
39	Q	A	-2.6752
40	G	A	-2.3355
41	D	A	-2.7803
42	F	A	-1.2414
43	I	A	0.0000
44	P	A	-1.7644
45	K	A	-2.4886
46	D	A	-2.6238
47	T	A	-1.4706
48	P	A	-1.3686
49	V	A	0.0000
50	I	A	-1.3352
51	V	A	0.0000
52	D	A	-1.5446
53	H	A	-0.9857
54	V	A	-1.0736
55	E	A	-2.1682
56	G	A	-1.2543
57	A	A	-0.8064
58	S	A	-1.0123
59	V	A	0.0000
60	V	A	0.0000
61	V	A	0.0000
62	R	A	-3.0828
63	R	A	-2.1219
64	L	A	-0.7328
65	P	A	-0.5269

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	-0.7345	1.2228
4.5	-0.8077	1.2228
5.0	-0.8904	1.2228
5.5	-0.9694	1.2228
6.0	-1.0319	1.2228
6.5	-1.0721	1.2228
7.0	-1.0941	1.2228
7.5	-1.1054	1.2228
8.0	-1.1088	1.2228
8.5	-1.1009	1.2228
9.0	-1.077	1.2228