Project name: 541df7e0e3927e7

Chain sequence(s)	A: PVNTTTEDETAQIPAEAVIGYSDLEGDFDVAVLPFSNSTNNGLLFINTTIASIAAKEEGVSLEKREAEA
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]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:01)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:33)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/541df7e0e3927e7/tmp/folded.pdb                (00:00:33)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:13)

• Minimal score value: -4.0729
• Maximal score value: 3.1374
• Average score: -0.5694
• Total score value: -39.2853

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	P	A	-0.7236
2	V	A	-0.6008
3	N	A	-1.4667
4	T	A	-1.0800
5	T	A	-1.8312
6	T	A	-2.2877
7	E	A	-3.2070
8	D	A	-3.5785
9	E	A	-3.3475
10	T	A	-2.1098
11	A	A	-1.2598
12	Q	A	-1.5088
13	I	A	-0.3478
14	P	A	-0.6791
15	A	A	-0.5236
16	E	A	-1.1785
17	A	A	0.0369
18	V	A	1.1648
19	I	A	1.9776
20	G	A	1.2559
21	Y	A	1.0946
22	S	A	-0.6412
23	D	A	-2.1547
24	L	A	-1.4289
25	E	A	-2.3586
26	G	A	-1.7069
27	D	A	-1.4749
28	F	A	0.6702
29	D	A	0.4499
30	V	A	0.6812
31	A	A	1.5776
32	V	A	2.5548
33	L	A	2.2825
34	P	A	1.3788
35	F	A	1.0522
36	S	A	-0.9953
37	N	A	-1.9856
38	S	A	-1.4090
39	T	A	-1.4658
40	N	A	-2.1827
41	N	A	-1.8376
42	G	A	-0.0275
43	L	A	2.4184
44	L	A	2.9305
45	F	A	3.1374
46	I	A	2.0371
47	N	A	0.7604
48	T	A	1.1568
49	T	A	1.2898
50	I	A	2.2678
51	A	A	1.0352
52	S	A	0.5209
53	I	A	0.8792
54	A	A	-0.0715
55	A	A	-1.1296
56	K	A	-2.2517
57	E	A	-1.9851
58	E	A	-2.3388
59	G	A	-0.9449
60	V	A	0.4543
61	S	A	0.0331
62	L	A	-0.1333
63	E	A	-2.4980
64	K	A	-3.6083
65	R	A	-4.0729
66	E	A	-3.9441
67	A	A	-2.4294
68	E	A	-2.5184
69	A	A	-1.0581

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	0.7806	5.859
4.5	0.6403	5.859
5.0	0.4527	5.859
5.5	0.2465	5.859
6.0	0.0543	5.859
6.5	-0.0945	5.859
7.0	-0.187	5.859
7.5	-0.2342	5.859
8.0	-0.2556	5.859
8.5	-0.2626	5.859
9.0	-0.2574	5.859