Project name: 3c19f52db737ec8

Chain sequence(s)	A: HMASSWFIRRVRPGGAIRHAGHDYTAPRLAARTGQMLAVARASDGTLIAQTLELPAERLPLVPVADMQAG
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                                          (00:01:21)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/3c19f52db737ec8/tmp/folded.pdb                (00:01:21)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:44)

• Minimal score value: -3.1071
• Maximal score value: 1.8605
• Average score: -0.6978
• Total score value: -48.8434

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	-0.4929
2	M	A	0.5246
3	A	A	0.2539
4	S	A	-0.2169
5	S	A	0.4986
6	W	A	1.2754
7	F	A	1.7623
8	I	A	1.8605
9	R	A	-0.8893
10	R	A	-2.6371
11	V	A	0.0000
12	R	A	-2.9586
13	P	A	-1.5447
14	G	A	-1.2225
15	G	A	0.0000
16	A	A	-1.6379
17	I	A	0.0000
18	R	A	-3.1071
19	H	A	0.0000
20	A	A	-0.9512
21	G	A	-1.4846
22	H	A	-1.9531
23	D	A	-1.8023
24	Y	A	0.0000
25	T	A	-0.7478
26	A	A	0.0000
27	P	A	-1.1129
28	R	A	-2.0364
29	L	A	0.0000
30	A	A	-1.2444
31	A	A	-0.8380
32	R	A	-1.3000
33	T	A	-1.5220
34	G	A	-1.4729
35	Q	A	-1.3836
36	M	A	-0.5713
37	L	A	0.0000
38	A	A	0.9264
39	V	A	0.0000
40	A	A	0.0000
41	R	A	-1.8642
42	A	A	-1.5578
43	S	A	-1.5680
44	D	A	-2.2901
45	G	A	-1.6292
46	T	A	-1.1598
47	L	A	0.0000
48	I	A	-0.5949
49	A	A	0.0000
50	Q	A	-0.8512
51	T	A	0.0000
52	L	A	0.8816
53	E	A	-0.2230
54	L	A	0.8823
55	P	A	0.0598
56	A	A	-0.5931
57	E	A	-1.9073
58	R	A	-2.5059
59	L	A	0.0000
60	P	A	-0.5377
61	L	A	0.0000
62	V	A	0.1405
63	P	A	-0.7522
64	V	A	-0.5327
65	A	A	-0.9369
66	D	A	-1.5916
67	M	A	-0.4329
68	Q	A	-1.3407
69	A	A	-0.9955
70	G	A	-0.9171

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	-0.443	3.3808
4.5	-0.501	3.3808
5.0	-0.5634	3.3808
5.5	-0.622	3.3808
6.0	-0.6708	3.3808
6.5	-0.71	3.3808
7.0	-0.7454	3.3808
7.5	-0.7793	3.3808
8.0	-0.8096	3.3808
8.5	-0.8333	3.3808
9.0	-0.8483	3.3808