Project name: c4965f8f0ac4da0

Chain sequence(s)	A: HMSKVKNGLSAYELAVEQGYKGNLNDWLKSLDGKSAFEIAKENGYSGTEKEWNKAVANVSNQ
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                                          (00:03:50)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c4965f8f0ac4da0/tmp/folded.pdb                (00:03:50)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:25)

• Minimal score value: -4.1921
• Maximal score value: 0.1879
• Average score: -1.7996
• Total score value: -111.5762

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	-0.7610
2	M	A	0.1585
3	S	A	-0.7205
4	K	A	-1.4972
5	V	A	0.1879
6	K	A	-1.3828
7	N	A	-1.3603
8	G	A	-0.1682
9	L	A	0.1183
10	S	A	-0.2721
11	A	A	-0.0227
12	Y	A	-0.2490
13	E	A	-1.0820
14	L	A	0.1864
15	A	A	-0.3370
16	V	A	-0.6967
17	E	A	-1.9293
18	Q	A	-1.7476
19	G	A	-1.3180
20	Y	A	-1.0753
21	K	A	-2.1131
22	G	A	-1.8085
23	N	A	-2.2074
24	L	A	-1.4230
25	N	A	-2.2877
26	D	A	-2.7193
27	W	A	0.0000
28	L	A	-1.4145
29	K	A	-2.2839
30	S	A	-1.6089
31	L	A	-1.5406
32	D	A	-2.6146
33	G	A	-2.5452
34	K	A	-3.0080
35	S	A	-1.8275
36	A	A	0.0000
37	F	A	-2.5488
38	E	A	-3.2462
39	I	A	-1.8338
40	A	A	-2.2943
41	K	A	-3.2475
42	E	A	-3.2796
43	N	A	-2.8836
44	G	A	-2.3191
45	Y	A	-1.8589
46	S	A	-1.3520
47	G	A	-1.4067
48	T	A	-2.4459
49	E	A	-4.1921
50	K	A	-4.0126
51	E	A	-3.5558
52	W	A	-3.0626
53	N	A	-3.9361
54	K	A	-3.6238
55	A	A	-2.1093
56	V	A	-2.0675
57	A	A	-2.1055
58	N	A	-2.3666
59	V	A	-1.9795
60	S	A	-2.1563
61	N	A	-2.1723
62	Q	A	-2.1490

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	-1.806	1.458
4.5	-1.9131	1.3108
5.0	-2.0587	1.0519
5.5	-2.2104	0.7065
6.0	-2.3196	0.3312
6.5	-2.3483	0.0
7.0	-2.292	0.0
7.5	-2.1717	0.0
8.0	-2.0136	0.0
8.5	-1.8346	0.4277
9.0	-1.6423	0.9047