Project name: e6e960644e69b9

Chain sequence(s)	A: HMQSPKVWTIGHSNRTITEFISLLKTVNIQIVIDVRSKPRSRFYWFNSAKLTEYLAEAGIVYEHQPSIGGF
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                                          (00:01:21)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e6e960644e69b9/tmp/folded.pdb                 (00:01:21)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:12)

• Minimal score value: -2.6523
• Maximal score value: 2.0053
• Average score: -0.5203
• Total score value: -36.939

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	-0.8295
2	M	A	-0.0973
3	Q	A	-1.3595
4	S	A	-0.9864
5	P	A	-0.8499
6	K	A	-1.0367
7	V	A	1.2214
8	W	A	1.2713
9	T	A	0.8317
10	I	A	0.4644
11	G	A	-0.6560
12	H	A	-1.1040
13	S	A	-1.3990
14	N	A	-2.1825
15	R	A	-1.8804
16	T	A	-1.1350
17	I	A	-0.4328
18	T	A	-0.7747
19	E	A	-2.0879
20	F	A	0.0000
21	I	A	-0.7565
22	S	A	-0.9164
23	L	A	-0.1969
24	L	A	0.0000
25	K	A	-1.8156
26	T	A	-0.2982
27	V	A	0.3993
28	N	A	-1.2170
29	I	A	-0.2864
30	Q	A	-0.6933
31	I	A	0.9649
32	V	A	1.1494
33	I	A	1.1049
34	D	A	0.0000
35	V	A	0.6605
36	R	A	-0.5906
37	S	A	-0.9314
38	K	A	-2.4889
39	P	A	-1.9841
40	R	A	-2.6523
41	S	A	-1.8427
42	R	A	-1.9193
43	F	A	-0.6233
44	Y	A	0.5313
45	W	A	-0.0222
46	F	A	0.0000
47	N	A	-1.1552
48	S	A	-1.2941
49	A	A	-0.7830
50	K	A	-0.9132
51	L	A	0.0000
52	T	A	-1.2540
53	E	A	-2.2386
54	Y	A	-1.1942
55	L	A	0.0000
56	A	A	-1.2040
57	E	A	-2.1493
58	A	A	-1.4194
59	G	A	-1.0835
60	I	A	0.0000
61	V	A	0.8851
62	Y	A	0.0649
63	E	A	-0.8459
64	H	A	-1.0427
65	Q	A	-0.3351
66	P	A	-0.0367
67	S	A	0.6956
68	I	A	2.0053
69	G	A	1.1248
70	G	A	0.8142
71	F	A	1.8676

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	-0.6289	4.3004
4.5	-0.6721	4.3004
5.0	-0.7272	4.3004
5.5	-0.7748	4.3004
6.0	-0.7982	4.3004
6.5	-0.7902	4.3004
7.0	-0.7522	4.3004
7.5	-0.6923	4.3004
8.0	-0.6206	4.3004
8.5	-0.5443	4.3004
9.0	-0.4683	4.3004