Project name: ad6987ea96a6ab2

Chain sequence(s)	A: HMLVTEAEARGEAKGRAEGEARLLLKQLSTRYGTLDPEIHQRVENATTEQIELWSIRLIQGNPELDDIF
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                                          (00:03:00)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ad6987ea96a6ab2/tmp/folded.pdb                (00:03:00)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:43)

• Minimal score value: -4.3703
• Maximal score value: 2.0336
• Average score: -1.6503
• Total score value: -113.8673

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	0.4028
2	M	A	1.4504
3	L	A	2.0336
4	V	A	1.5667
5	T	A	0.0440
6	E	A	-1.0089
7	A	A	-1.0959
8	E	A	-2.6640
9	A	A	-2.6364
10	R	A	-3.9090
11	G	A	-3.8947
12	E	A	-4.3703
13	A	A	-3.6002
14	K	A	-4.3635
15	G	A	-3.7584
16	R	A	-4.2051
17	A	A	-3.5977
18	E	A	-3.9212
19	G	A	-2.7056
20	E	A	-2.5661
21	A	A	0.0000
22	R	A	-2.5738
23	L	A	-0.4991
24	L	A	0.0000
25	L	A	0.0000
26	K	A	-2.1232
27	Q	A	-1.4441
28	L	A	0.0000
29	S	A	-1.3548
30	T	A	-1.4184
31	R	A	-1.8470
32	Y	A	-0.9010
33	G	A	-0.9936
34	T	A	-0.7610
35	L	A	0.0000
36	D	A	-2.8655
37	P	A	-2.5655
38	E	A	-3.4866
39	I	A	-2.7112
40	H	A	-3.2356
41	Q	A	-3.7801
42	R	A	-3.3432
43	V	A	0.0000
44	E	A	-4.2019
45	N	A	-3.1457
46	A	A	-2.6387
47	T	A	-2.1617
48	T	A	-2.5193
49	E	A	-2.6114
50	Q	A	-1.8290
51	I	A	0.0000
52	E	A	-2.2331
53	L	A	-0.5009
54	W	A	0.0000
55	S	A	0.0414
56	I	A	0.9241
57	R	A	-0.0373
58	L	A	0.0000
59	I	A	1.4600
60	Q	A	-0.3409
61	G	A	-0.8100
62	N	A	-1.5618
63	P	A	-1.9907
64	E	A	-2.9124
65	L	A	-2.0720
66	D	A	-2.7045
67	D	A	-2.5741
68	I	A	0.0000
69	F	A	-0.7442

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	-1.0212	2.53
4.5	-1.1714	2.53
5.0	-1.3746	2.53
5.5	-1.5981	2.53
6.0	-1.8099	2.53
6.5	-1.9797	2.53
7.0	-2.0866	2.53
7.5	-2.1378	2.53
8.0	-2.1563	2.53
8.5	-2.1574	2.53
9.0	-2.1447	2.53