Project name: b6e51586c150202

Chain sequence(s)	A: MLLELCGKYWGSEEELLELCEMNDTWIFGEELLELLLEEAGDEGCTTDPDE
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.         (00:00:02)
[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                                          (00:00:56)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b6e51586c150202/tmp/folded.pdb                (00:00:56)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:39)

• Minimal score value: -3.826
• Maximal score value: 1.0041
• Average score: -1.5317
• Total score value: -78.1183

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	M	A	0.8516
2	L	A	0.1975
3	L	A	0.1400
4	E	A	-1.3504
5	L	A	-0.2213
6	C	A	0.0000
7	G	A	-1.7062
8	K	A	-1.4243
9	Y	A	0.6789
10	W	A	0.0017
11	G	A	-1.3040
12	S	A	-2.3597
13	E	A	-3.3020
14	E	A	-3.5334
15	E	A	-3.5265
16	L	A	0.0000
17	L	A	-1.4039
18	E	A	-3.1904
19	L	A	-1.8899
20	C	A	-1.2683
21	E	A	-2.4602
22	M	A	-1.2263
23	N	A	-2.0325
24	D	A	-2.4875
25	T	A	-0.7947
26	W	A	0.7540
27	I	A	0.3074
28	F	A	1.0041
29	G	A	-0.1973
30	E	A	-2.3492
31	E	A	-2.1577
32	L	A	0.0000
33	L	A	-1.2066
34	E	A	-2.6121
35	L	A	-1.6224
36	L	A	0.0000
37	L	A	-1.1291
38	E	A	-3.1362
39	E	A	-3.5523
40	A	A	-2.1215
41	G	A	-2.8028
42	D	A	-3.8260
43	E	A	-3.4371
44	G	A	-2.0816
45	C	A	-0.7637
46	T	A	-1.3694
47	T	A	-1.1335
48	D	A	-2.4961
49	P	A	-2.2114
50	D	A	-3.2189
51	E	A	-3.1471

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	0.6123	4.7334
4.5	0.3465	4.5905
5.0	-0.0463	4.4093
5.5	-0.5059	4.1838
6.0	-0.9627	3.9457
6.5	-1.35	3.7215
7.0	-1.6203	3.5321
7.5	-1.7828	3.3815
8.0	-1.8832	3.2567
8.5	-1.9553	3.1453
9.0	-2.01	3.0962