Project name: 32f7999a0de0822

Chain sequence(s)	A: HMTQQEAIERIKYLTAELNRHNYLYYVKNNPEISDYEFDQLMKELEELEKKYNYREPDSPTQRV
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[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                                          (00:00:04)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:53)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/32f7999a0de0822/tmp/folded.pdb                (00:03:53)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:15)

• Minimal score value: -3.825
• Maximal score value: 1.9097
• Average score: -1.3574
• Total score value: -86.8755

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	-0.9738
2	M	A	-0.7408
3	T	A	-1.4843
4	Q	A	-2.5525
5	Q	A	-2.6497
6	E	A	-2.8858
7	A	A	0.0000
8	I	A	-2.1304
9	E	A	-2.8650
10	R	A	-1.8065
11	I	A	0.0000
12	K	A	-1.8762
13	Y	A	0.0178
14	L	A	0.0000
15	T	A	0.0000
16	A	A	-0.6304
17	E	A	-0.4468
18	L	A	0.0000
19	N	A	-0.7446
20	R	A	-1.0083
21	H	A	0.0000
22	N	A	0.4408
23	Y	A	1.1169
24	L	A	-0.0152
25	Y	A	0.3461
26	Y	A	1.9097
27	V	A	1.7862
28	K	A	-0.6185
29	N	A	-1.3905
30	N	A	-1.9084
31	P	A	-1.6506
32	E	A	-2.4398
33	I	A	-1.1051
34	S	A	-1.2974
35	D	A	-2.0851
36	Y	A	-0.7780
37	E	A	-2.0189
38	F	A	-1.9914
39	D	A	-2.8119
40	Q	A	-2.5123
41	L	A	-1.8854
42	M	A	-1.9976
43	K	A	-3.3262
44	E	A	-2.4451
45	L	A	0.0000
46	E	A	-3.2965
47	E	A	-3.7767
48	L	A	-2.9070
49	E	A	0.0000
50	K	A	-3.8250
51	K	A	-3.4015
52	Y	A	-2.4162
53	N	A	-2.7074
54	Y	A	-1.9718
55	R	A	-2.8359
56	E	A	-1.8826
57	P	A	-1.5333
58	D	A	-2.3142
59	S	A	0.0000
60	P	A	0.0000
61	T	A	-1.5604
62	Q	A	-2.0490
63	R	A	-1.5892
64	V	A	0.6462

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	-1.2104	2.0698
4.5	-1.3457	2.0729
5.0	-1.5157	2.0822
5.5	-1.6891	2.1063
6.0	-1.8303	2.1558
6.5	-1.9113	2.2309
7.0	-1.9278	2.3213
7.5	-1.8987	2.4179
8.0	-1.8449	2.5162
8.5	-1.7748	2.6138
9.0	-1.688	2.7071