Project name: 51fdd0fc04b34f5

Chain sequence(s)	A: HMRYLDPMEAGARIAQLREELHAHNHRYYVMAEPVISDREFDALLDELAKLEEAHPEFADPTSPTKRVGG
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                                          (00:02:19)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/51fdd0fc04b34f5/tmp/folded.pdb                (00:02:19)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:35)

• Minimal score value: -3.7292
• Maximal score value: 2.4069
• Average score: -0.8887
• Total score value: -62.2056

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	-0.8229
2	M	A	0.0759
3	R	A	-1.0896
4	Y	A	0.1223
5	L	A	-0.5721
6	D	A	-1.4850
7	P	A	-0.7910
8	M	A	-0.2060
9	E	A	-1.3449
10	A	A	0.0000
11	G	A	-0.7027
12	A	A	-0.6048
13	R	A	-1.1942
14	I	A	0.0000
15	A	A	-1.1344
16	Q	A	-1.7472
17	L	A	0.0000
18	R	A	-1.6643
19	E	A	-2.6299
20	E	A	-1.8048
21	L	A	0.0000
22	H	A	-1.5501
23	A	A	-1.0597
24	H	A	-0.3097
25	N	A	0.0000
26	H	A	0.0478
27	R	A	0.4690
28	Y	A	1.5486
29	Y	A	2.2756
30	V	A	2.4069
31	M	A	1.3791
32	A	A	0.8183
33	E	A	-0.5615
34	P	A	0.3483
35	V	A	1.1295
36	I	A	-0.0566
37	S	A	-1.5757
38	D	A	-3.0471
39	R	A	-3.7292
40	E	A	-3.0919
41	F	A	-2.2708
42	D	A	-3.2257
43	A	A	-2.3741
44	L	A	-1.6325
45	L	A	-1.6343
46	D	A	-2.7146
47	E	A	-1.9642
48	L	A	0.0000
49	A	A	-2.1365
50	K	A	-2.7605
51	L	A	0.0000
52	E	A	0.0000
53	E	A	-2.5390
54	A	A	-1.2925
55	H	A	0.0000
56	P	A	-1.4851
57	E	A	-1.9560
58	F	A	-0.7563
59	A	A	-1.0289
60	D	A	-0.9011
61	P	A	-1.1298
62	T	A	-1.0376
63	S	A	0.0000
64	P	A	0.0000
65	T	A	-1.5320
66	K	A	-2.2834
67	R	A	-2.0747
68	V	A	0.0242
69	G	A	-0.8183
70	G	A	-0.5279

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	-0.3417	2.6749
4.5	-0.4932	2.4984
5.0	-0.6766	2.2784
5.5	-0.8674	2.225
6.0	-1.0465	2.2254
6.5	-1.1942	2.2115
7.0	-1.2989	2.1967
7.5	-1.3684	2.1887
8.0	-1.4155	2.1852
8.5	-1.4433	2.183
9.0	-1.449	2.1789