Project name: f37b6707a47dff

Chain sequence(s)	A: HMGWAEWMTKLSGEEHVTVFNRLTGKRLTGSDGPRLKNLAQWFIENNEYEVDPKWAEEMGEKF
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.         (00:00:03)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:35)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f37b6707a47dff/tmp/folded.pdb                 (00:01:35)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:43)

• Minimal score value: -4.2303
• Maximal score value: 0.4746
• Average score: -1.3093
• Total score value: -82.4848

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	-0.7666
2	M	A	0.1835
3	G	A	0.1725
4	W	A	0.4746
5	A	A	-0.0894
6	E	A	-1.1080
7	W	A	0.0000
8	M	A	-0.1937
9	T	A	-0.8882
10	K	A	-1.7561
11	L	A	-1.3170
12	S	A	-1.5063
13	G	A	-2.1652
14	E	A	-2.7338
15	E	A	-1.7871
16	H	A	-1.7675
17	V	A	0.0000
18	T	A	-1.0542
19	V	A	0.0000
20	F	A	-1.4992
21	N	A	0.0000
22	R	A	-2.2084
23	L	A	0.1192
24	T	A	-0.8113
25	G	A	-1.5017
26	K	A	-2.5825
27	R	A	-2.9392
28	L	A	-1.7058
29	T	A	-1.2493
30	G	A	-1.2778
31	S	A	-1.4485
32	D	A	-2.3305
33	G	A	0.0000
34	P	A	0.0000
35	R	A	-2.2570
36	L	A	-1.7426
37	K	A	-2.8087
38	N	A	-2.2155
39	L	A	-0.7081
40	A	A	-0.6237
41	Q	A	-1.1406
42	W	A	-0.8164
43	F	A	-0.4095
44	I	A	0.4507
45	E	A	-1.5094
46	N	A	-1.4940
47	N	A	-2.0005
48	E	A	-2.0236
49	Y	A	0.0000
50	E	A	-1.5877
51	V	A	-0.2492
52	D	A	0.0000
53	P	A	-1.7433
54	K	A	-2.9222
55	W	A	0.0000
56	A	A	-2.2349
57	E	A	-3.9907
58	E	A	-4.2303
59	M	A	0.0000
60	G	A	-2.5918
61	E	A	-3.5099
62	K	A	-3.0481
63	F	A	-1.3403

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	-1.0074	3.6314
4.5	-1.1	3.5331
5.0	-1.2333	3.3828
5.5	-1.3812	3.2072
6.0	-1.5085	3.0387
6.5	-1.5827	2.8989
7.0	-1.5901	2.8018
7.5	-1.5424	2.7487
8.0	-1.4627	2.7258
8.5	-1.3681	2.7174
9.0	-1.2659	2.7147