Project name: 90551b7949cdfdf

Chain sequence(s)	A: HMADPTTLKVYTWWDVTKFEHLQKMQQDFEAANPDIKLEFVTIPSKYADTMVTKLAGGEIPD
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                                          (00:02:25)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/90551b7949cdfdf/tmp/folded.pdb                (00:02:25)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:34)

• Minimal score value: -3.4341
• Maximal score value: 1.4899
• Average score: -0.8873
• Total score value: -55.0129

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	-0.7024
2	M	A	-0.0992
3	A	A	-0.9292
4	D	A	-2.1075
5	P	A	-1.8344
6	T	A	-1.3335
7	T	A	-1.4658
8	L	A	-1.0367
9	K	A	-1.1512
10	V	A	-0.0617
11	Y	A	0.0000
12	T	A	1.1894
13	W	A	1.4899
14	W	A	1.2923
15	D	A	-0.0104
16	V	A	0.0000
17	T	A	-1.2887
18	K	A	-2.1117
19	F	A	-1.7509
20	E	A	-3.0648
21	H	A	-2.6418
22	L	A	-1.9276
23	Q	A	-2.9101
24	K	A	-3.4341
25	M	A	-1.9374
26	Q	A	-2.3272
27	Q	A	-2.9213
28	D	A	-2.6126
29	F	A	-1.2384
30	E	A	-1.7642
31	A	A	-1.2655
32	A	A	-0.8755
33	N	A	-1.4210
34	P	A	-1.3631
35	D	A	-2.3973
36	I	A	-1.5535
37	K	A	-2.1971
38	L	A	0.0000
39	E	A	-1.2037
40	F	A	0.0771
41	V	A	0.6165
42	T	A	0.8395
43	I	A	0.5019
44	P	A	0.0903
45	S	A	-0.9559
46	K	A	-1.8535
47	Y	A	-0.4264
48	A	A	-0.5664
49	D	A	-1.5533
50	T	A	-0.5505
51	M	A	0.4211
52	V	A	1.1795
53	T	A	0.2688
54	K	A	-0.0446
55	L	A	0.9657
56	A	A	0.4401
57	G	A	-0.4946
58	G	A	-0.5584
59	E	A	-1.1974
60	I	A	0.7252
61	P	A	-0.4327
62	D	A	-1.5370

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	0.1821	5.2954
4.5	0.0289	5.2705
5.0	-0.1421	5.2482
5.5	-0.3023	5.2341
6.0	-0.4272	5.2357
6.5	-0.5005	5.2552
7.0	-0.5293	5.2871
7.5	-0.5334	5.3258
8.0	-0.5228	5.3706
8.5	-0.495	5.4229
9.0	-0.4403	5.4814