Project name: f8af31290c110fc

Chain sequence(s)	A: HMPPKTLDQRISEVLEEIRSGAWVAFGGLLRQAATRDDLVLTFLALLELVRTGRIRLVQTDAFGEIRIQA
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 partially or entirely disordered. Average 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                                          (00:02:05)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f8af31290c110fc/tmp/folded.pdb                (00:02:05)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:27)

• Minimal score value: -3.6156
• Maximal score value: 2.638
• Average score: -0.8767
• Total score value: -61.3687

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	-0.5804
2	M	A	0.2967
3	P	A	-0.2986
4	P	A	-0.8518
5	K	A	-1.3421
6	T	A	-1.1727
7	L	A	-0.7981
8	D	A	-2.3791
9	Q	A	-2.2413
10	R	A	-1.4279
11	I	A	-1.1195
12	S	A	-1.9699
13	E	A	-2.7465
14	V	A	0.0000
15	L	A	-2.4432
16	E	A	-3.6156
17	E	A	-3.4097
18	I	A	0.0000
19	R	A	-3.2432
20	S	A	-1.6679
21	G	A	-0.9307
22	A	A	-0.4720
23	W	A	0.1974
24	V	A	-0.0365
25	A	A	-0.3770
26	F	A	0.0000
27	G	A	-1.1459
28	G	A	-1.2321
29	L	A	0.0000
30	L	A	-0.5840
31	R	A	-2.3488
32	Q	A	-2.0094
33	A	A	-1.2381
34	A	A	-1.1348
35	T	A	-1.4756
36	R	A	-2.0983
37	D	A	-1.8877
38	D	A	0.0000
39	L	A	-0.0396
40	V	A	1.5896
41	L	A	0.9666
42	T	A	0.0000
43	F	A	2.4592
44	L	A	2.6380
45	A	A	0.0000
46	L	A	0.0000
47	L	A	1.5460
48	E	A	-0.2086
49	L	A	0.0000
50	V	A	-0.7145
51	R	A	-1.7497
52	T	A	-1.4326
53	G	A	-1.9075
54	R	A	-2.6240
55	I	A	0.0000
56	R	A	-1.9043
57	L	A	-0.2420
58	V	A	-0.4992
59	Q	A	-1.1765
60	T	A	-1.3157
61	D	A	-1.7552
62	A	A	-0.2943
63	F	A	0.9469
64	G	A	-0.9090
65	E	A	-1.9815
66	I	A	-0.8031
67	R	A	-1.2988
68	I	A	0.0000
69	Q	A	-1.1913
70	A	A	-1.6833

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	-0.5718	4.3279
4.5	-0.6794	4.1465
5.0	-0.8092	3.9385
5.5	-0.945	3.743
6.0	-1.0714	3.6877
6.5	-1.177	3.6364
7.0	-1.259	3.5885
7.5	-1.3232	3.5434
8.0	-1.3757	3.5022
8.5	-1.416	3.4691
9.0	-1.4396	3.4484