Project name: c19db0debacf81

Chain sequence(s)	A: HMELDTFDNDVLREEIIALLQNYEPRIDLTNVFVQVSPDSNDLFVKIEYDIVGLPLPTQNVEFLLQ
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                                          (00:01:43)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c19db0debacf81/tmp/folded.pdb                 (00:01:43)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:14)

• Minimal score value: -2.447
• Maximal score value: 2.2127
• Average score: -0.5665
• Total score value: -37.3906

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	-0.7841
2	M	A	-0.1263
3	E	A	-0.9070
4	L	A	0.4229
5	D	A	-1.0187
6	T	A	-0.3386
7	F	A	0.5290
8	D	A	-1.1838
9	N	A	-1.1304
10	D	A	-2.0302
11	V	A	-0.4836
12	L	A	-0.9758
13	R	A	-2.0707
14	E	A	-2.4470
15	E	A	-2.1036
16	I	A	-0.7295
17	I	A	-0.5550
18	A	A	-0.7601
19	L	A	0.3559
20	L	A	-0.3360
21	Q	A	-1.4447
22	N	A	-0.7715
23	Y	A	0.3711
24	E	A	-0.8715
25	P	A	-1.3567
26	R	A	-1.6396
27	I	A	-1.1195
28	D	A	-2.0059
29	L	A	-1.0113
30	T	A	-0.8687
31	N	A	-0.8304
32	V	A	0.0000
33	F	A	-0.0720
34	V	A	-0.0519
35	Q	A	-0.7810
36	V	A	-0.6215
37	S	A	-1.4114
38	P	A	-1.7926
39	D	A	-2.3603
40	S	A	-1.9509
41	N	A	-1.9473
42	D	A	-0.7266
43	L	A	0.8070
44	F	A	1.0341
45	V	A	0.0000
46	K	A	-0.6517
47	I	A	0.0000
48	E	A	-1.4270
49	Y	A	-1.1407
50	D	A	-1.0141
51	I	A	0.3008
52	V	A	0.7094
53	G	A	0.5160
54	L	A	1.5837
55	P	A	0.9092
56	L	A	1.1780
57	P	A	0.0270
58	T	A	-0.8256
59	Q	A	-0.9079
60	N	A	-1.9519
61	V	A	-0.8998
62	E	A	-0.9334
63	F	A	1.6294
64	L	A	2.2127
65	L	A	1.8603
66	Q	A	-0.4693

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	0.9743	4.9298
4.5	0.8004	4.5371
5.0	0.5767	4.0565
5.5	0.3328	3.8026
6.0	0.0929	3.7763
6.5	-0.1249	3.7499
7.0	-0.3105	3.7235
7.5	-0.468	3.6975
8.0	-0.6067	3.6724
8.5	-0.7272	3.65
9.0	-0.8199	3.6331