Project name: a2f0c0ebade2121

Chain sequence(s)	A: HMKTLFNFEPPATELEIRDASLQFVRKLSGFAVPSRANEAAFEAAVEEVAASARRLISGLVTNAE
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                                          (00:03:23)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a2f0c0ebade2121/tmp/folded.pdb                (00:03:23)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:45)

• Minimal score value: -3.3304
• Maximal score value: 1.8194
• Average score: -0.9566
• Total score value: -62.1788

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	-1.3242
2	M	A	-1.0357
3	K	A	-1.7966
4	T	A	-0.6611
5	L	A	-0.2027
6	F	A	0.5458
7	N	A	-0.5579
8	F	A	0.4273
9	E	A	-1.3480
10	P	A	-1.0540
11	P	A	-0.7699
12	A	A	-0.6113
13	T	A	-1.2741
14	E	A	-2.2757
15	L	A	-0.6303
16	E	A	-1.6267
17	I	A	0.0000
18	R	A	-3.2316
19	D	A	-2.1306
20	A	A	-1.5553
21	S	A	0.0000
22	L	A	-1.5381
23	Q	A	-1.1649
24	F	A	-0.0461
25	V	A	0.0000
26	R	A	-0.2947
27	K	A	-1.0049
28	L	A	0.7211
29	S	A	0.5134
30	G	A	0.2009
31	F	A	1.4809
32	A	A	0.9080
33	V	A	1.4838
34	P	A	-0.4230
35	S	A	-1.1410
36	R	A	-2.4928
37	A	A	-1.7487
38	N	A	-2.2516
39	E	A	-2.8021
40	A	A	-1.7811
41	A	A	-1.1276
42	F	A	-1.5838
43	E	A	-2.8804
44	A	A	-1.9862
45	A	A	-1.5764
46	V	A	0.0000
47	E	A	-3.3304
48	E	A	-3.1356
49	V	A	-1.8376
50	A	A	0.0000
51	A	A	-2.3719
52	S	A	-1.4533
53	A	A	-1.7065
54	R	A	-2.9363
55	R	A	-1.9622
56	L	A	0.4108
57	I	A	0.0501
58	S	A	-0.3866
59	G	A	0.0976
60	L	A	1.5466
61	V	A	1.8194
62	T	A	-0.1041
63	N	A	-1.5052
64	A	A	-1.4563
65	E	A	-2.2694

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	-0.4907	4.9192
4.5	-0.6065	4.81
5.0	-0.7673	4.6364
5.5	-0.9452	4.4253
6.0	-1.1079	4.2104
6.5	-1.2259	4.0257
7.0	-1.2848	3.9015
7.5	-1.2955	3.8399
8.0	-1.2796	3.8161
8.5	-1.2514	3.808
9.0	-1.2159	3.8053