Project name: 39e08bfdd4bf761

Chain sequence(s)	A: HMEEKAAKVNASYVNVRSGAGTNYSIIAVASQNEKITVLGEEKDSSGATWYKIDYNGTAAYIHSDYVTLDE
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                                          (00:02:14)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/39e08bfdd4bf761/tmp/folded.pdb                (00:02:14)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:01)

• Minimal score value: -3.1194
• Maximal score value: 1.8585
• Average score: -0.8811
• Total score value: -62.5552

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	-1.2341
2	M	A	-0.7791
3	E	A	-2.5805
4	E	A	-2.8225
5	K	A	-2.1731
6	A	A	-1.8760
7	A	A	0.0000
8	K	A	-2.2782
9	V	A	0.0000
10	N	A	-1.7827
11	A	A	-0.8612
12	S	A	-0.2547
13	Y	A	0.8662
14	V	A	0.0000
15	N	A	0.6882
16	V	A	0.0000
17	R	A	0.5193
18	S	A	0.2252
19	G	A	0.0000
20	A	A	0.0000
21	G	A	0.0000
22	T	A	-0.5078
23	N	A	-0.8528
24	Y	A	0.4759
25	S	A	0.6127
26	I	A	1.6532
27	I	A	1.8585
28	A	A	1.3153
29	V	A	1.6603
30	A	A	0.0000
31	S	A	-0.8638
32	Q	A	-2.1120
33	N	A	-2.8622
34	E	A	-2.5192
35	K	A	-2.8127
36	I	A	0.0000
37	T	A	-1.6703
38	V	A	0.0000
39	L	A	-1.2459
40	G	A	-1.7336
41	E	A	-2.8337
42	E	A	-3.1194
43	K	A	-2.9644
44	D	A	-1.7937
45	S	A	-1.0410
46	S	A	-0.8439
47	G	A	-1.2315
48	A	A	-1.3035
49	T	A	-2.0066
50	W	A	0.0000
51	Y	A	-1.6145
52	K	A	-1.4011
53	I	A	0.0000
54	D	A	-1.4170
55	Y	A	-1.0784
56	N	A	-1.6243
57	G	A	-1.2699
58	T	A	-0.7395
59	A	A	-0.6568
60	A	A	0.0000
61	Y	A	0.0000
62	I	A	0.0000
63	H	A	-1.2118
64	S	A	-1.2722
65	D	A	-1.6040
66	Y	A	-0.5856
67	V	A	0.0000
68	T	A	-1.1910
69	L	A	-1.0755
70	D	A	-2.3349
71	E	A	-2.3934

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	-0.7496	2.1689
4.5	-0.8507	2.1689
5.0	-0.9754	2.1689
5.5	-1.1035	2.1689
6.0	-1.2123	2.1689
6.5	-1.2799	2.1689
7.0	-1.3	2.1689
7.5	-1.2877	2.1689
8.0	-1.2591	2.1689
8.5	-1.2195	2.1688
9.0	-1.1684	2.1684