Project name: bd5fa68e38d67a2

Chain sequence(s)	A: HMEFTGTQKIAVILLALGDKFASDVFNRMTRSEITNISRAIMELDSVSKEEVEAILREFHMALVD
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.         (00:00:02)
[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                                          (00:02:49)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/bd5fa68e38d67a2/tmp/folded.pdb                (00:02:49)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:17)

• Minimal score value: -3.3223
• Maximal score value: 1.8286
• Average score: -1.0281
• Total score value: -66.8294

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	-1.1828
2	M	A	-0.6855
3	E	A	-1.8893
4	F	A	0.0000
5	T	A	-0.6509
6	G	A	-0.6392
7	T	A	-0.5472
8	Q	A	0.0000
9	K	A	-0.1045
10	I	A	0.8766
11	A	A	0.0000
12	V	A	0.0000
13	I	A	0.0000
14	L	A	0.0000
15	L	A	1.6966
16	A	A	0.8229
17	L	A	0.9284
18	G	A	-0.2853
19	D	A	-2.1191
20	K	A	-2.3979
21	F	A	-0.4511
22	A	A	-0.7329
23	S	A	-2.0555
24	D	A	-2.6305
25	V	A	-1.3567
26	F	A	-1.3485
27	N	A	-2.5597
28	R	A	-2.7375
29	M	A	-1.6940
30	T	A	-1.6898
31	R	A	-2.5200
32	S	A	-1.6792
33	E	A	-2.0784
34	I	A	-1.6101
35	T	A	-1.5716
36	N	A	-1.8503
37	I	A	0.0000
38	S	A	-1.1408
39	R	A	-2.1527
40	A	A	0.0000
41	I	A	-0.2619
42	M	A	-0.5169
43	E	A	-2.0759
44	L	A	-1.3721
45	D	A	-1.9475
46	S	A	-1.2835
47	V	A	-0.8280
48	S	A	-1.8683
49	K	A	-3.0280
50	E	A	-3.2613
51	E	A	-2.5218
52	V	A	-1.9802
53	E	A	-3.3223
54	A	A	-2.4612
55	I	A	0.0000
56	L	A	-1.4584
57	R	A	-2.6059
58	E	A	-1.6307
59	F	A	-0.0501
60	H	A	-0.4600
61	M	A	0.3596
62	A	A	0.5615
63	L	A	1.8286
64	V	A	1.7811
65	D	A	-0.3897

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	-1.0141	2.8599
4.5	-1.1526	2.7788
5.0	-1.3227	2.693
5.5	-1.497	2.6062
6.0	-1.6528	2.5208
6.5	-1.7759	2.4381
7.0	-1.8606	2.3586
7.5	-1.9131	2.2831
8.0	-1.9444	2.2159
8.5	-1.9585	2.1658
9.0	-1.9529	2.1399