Project name: 9e5d82d05e759b3

Chain sequence(s)	A: MIVFKGGHHHHHHENLYFQHAEGTFTSDVSSYLEGQAAKEFIAWLVRGRG
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                                          (00:00:25)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/9e5d82d05e759b3/tmp/folded.pdb                (00:00:25)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:47)

• Minimal score value: -3.0237
• Maximal score value: 3.6978
• Average score: -0.2933
• Total score value: -14.6661

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	2.6776
2	I	A	3.6978
3	V	A	3.4307
4	F	A	2.4412
5	K	A	-0.4815
6	G	A	-1.0049
7	G	A	-1.6868
8	H	A	-2.3762
9	H	A	-2.5282
10	H	A	-2.7072
11	H	A	-2.8581
12	H	A	-3.0237
13	H	A	-2.8620
14	E	A	-2.6857
15	N	A	-1.2087
16	L	A	0.7570
17	Y	A	1.5325
18	F	A	1.2288
19	Q	A	-0.7843
20	H	A	-0.4048
21	A	A	0.2000
22	E	A	-0.8181
23	G	A	-0.5883
24	T	A	-0.4978
25	F	A	0.6556
26	T	A	0.0063
27	S	A	-0.2949
28	D	A	-0.8942
29	V	A	0.5437
30	S	A	-0.0585
31	S	A	-0.3197
32	Y	A	0.6771
33	L	A	0.5067
34	E	A	-1.7374
35	G	A	-1.0302
36	Q	A	-1.4912
37	A	A	-0.9131
38	A	A	-0.6484
39	K	A	-1.6396
40	E	A	-0.9762
41	F	A	1.8516
42	I	A	2.4098
43	A	A	1.1945
44	W	A	1.4565
45	L	A	1.2766
46	V	A	1.1080
47	R	A	-0.9732
48	G	A	-1.1544
49	R	A	-2.0370
50	G	A	-1.6338

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	0.1764	5.241
4.5	0.0845	5.1082
5.0	-0.0275	5.0001
5.5	-0.1201	5.0095
6.0	-0.1619	5.0312
6.5	-0.1553	5.0687
7.0	-0.1274	5.1179
7.5	-0.0978	5.1728
8.0	-0.0702	5.2296
8.5	-0.0418	5.3534
9.0	-0.0087	5.5924