Project name: 4add8d7abc9c48b

Chain sequence(s)	A: MKLVFFGGHHHHHHENLYFQHAEGTFTSDVSSYLEGQAAKEFIAWLVRGRG
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                                          (00:01:06)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4add8d7abc9c48b/tmp/folded.pdb                (00:01:06)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:10)

• Minimal score value: -3.4753
• Maximal score value: 3.4904
• Average score: -0.2594
• Total score value: -13.2302

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	1.5009
2	K	A	0.9726
3	L	A	2.9615
4	V	A	3.4904
5	F	A	3.2702
6	F	A	2.6041
7	G	A	0.7622
8	G	A	-0.1229
9	H	A	-1.2648
10	H	A	-2.1926
11	H	A	-3.3109
12	H	A	-3.4753
13	H	A	-3.0362
14	H	A	-2.4202
15	E	A	-2.4233
16	N	A	-2.0240
17	L	A	-0.7620
18	Y	A	0.3096
19	F	A	0.3898
20	Q	A	-1.2490
21	H	A	-0.9813
22	A	A	-0.2644
23	E	A	-1.3642
24	G	A	-0.9455
25	T	A	-0.5200
26	F	A	0.3764
27	T	A	-0.3322
28	S	A	-0.3876
29	D	A	-0.9430
30	V	A	0.5535
31	S	A	-0.0060
32	S	A	-0.2727
33	Y	A	0.7259
34	L	A	0.4238
35	E	A	-1.6575
36	G	A	-0.9309
37	Q	A	-1.1329
38	A	A	-0.8147
39	A	A	-0.4650
40	K	A	-1.4722
41	E	A	-0.9305
42	F	A	1.8646
43	I	A	2.3414
44	A	A	1.0373
45	W	A	1.4458
46	L	A	1.3796
47	V	A	1.2447
48	R	A	-0.8401
49	G	A	-1.0369
50	R	A	-1.9084
51	G	A	-1.3973

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	0.1982	5.7286
4.5	0.1131	5.7454
5.0	0.0083	5.7906
5.5	-0.0754	5.8906
6.0	-0.112	6.0604
6.5	-0.1047	6.2795
7.0	-0.072	6.5016
7.5	-0.0328	6.695
8.0	0.0044	6.861
8.5	0.0402	7.0115
9.0	0.0779	7.1502