Project name: ad7dc4b2f11d474

Chain sequence(s)	A: HMAVITVPALKGRTRAEAISILSDAGITNYKFESESSREFEKETVMDVKPAEGSEIKKDDEVIITVSKGED
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]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:02)
[INFO]       PDB-Info: The input structure is globular. Max 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                                          (00:02:13)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ad7dc4b2f11d474/tmp/folded.pdb                (00:02:13)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:25)

• Minimal score value: -4.9967
• Maximal score value: 0.3037
• Average score: -1.7468
• Total score value: -124.0223

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	-0.3877
2	M	A	0.3037
3	A	A	0.1190
4	V	A	0.1276
5	I	A	-0.5933
6	T	A	-1.0084
7	V	A	0.0000
8	P	A	-0.9085
9	A	A	-0.9849
10	L	A	0.0000
11	K	A	-2.7233
12	G	A	-2.5547
13	R	A	-2.7222
14	T	A	-2.5635
15	R	A	-1.9843
16	A	A	-0.9519
17	E	A	-1.3088
18	A	A	0.0000
19	I	A	0.0360
20	S	A	-0.5993
21	I	A	-0.6482
22	L	A	0.0000
23	S	A	-1.0571
24	D	A	-1.7908
25	A	A	-0.8734
26	G	A	-1.2198
27	I	A	0.0000
28	T	A	-1.4554
29	N	A	-2.2035
30	Y	A	-1.0568
31	K	A	-1.4070
32	F	A	-0.6869
33	E	A	-2.1481
34	S	A	-2.5857
35	E	A	-3.5503
36	S	A	-3.5375
37	S	A	0.0000
38	R	A	-4.2944
39	E	A	-3.4271
40	F	A	-3.4308
41	E	A	-4.4488
42	K	A	-4.9967
43	E	A	-4.1098
44	T	A	-3.5551
45	V	A	0.0000
46	M	A	-2.0693
47	D	A	-2.0712
48	V	A	0.0000
49	K	A	-1.8808
50	P	A	-1.7863
51	A	A	-1.5663
52	E	A	-1.9564
53	G	A	-1.3218
54	S	A	-1.4318
55	E	A	-2.0857
56	I	A	0.0000
57	K	A	-2.6491
58	K	A	-3.2864
59	D	A	-3.5674
60	D	A	-3.2173
61	E	A	-3.2457
62	V	A	0.0000
63	I	A	-1.1106
64	I	A	0.0000
65	T	A	-2.1401
66	V	A	0.0000
67	S	A	0.0000
68	K	A	-4.5825
69	G	A	-4.7480
70	E	A	-4.7125
71	D	A	-3.4054

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 globular. Max score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	-1.562	0.2779
4.5	-1.7344	0.1583
5.0	-1.9564	0.0329
5.5	-2.1849	0.0
6.0	-2.3726	0.0
6.5	-2.4813	0.0
7.0	-2.5034	0.0
7.5	-2.4647	0.0952
8.0	-2.3943	0.248
8.5	-2.306	0.3912
9.0	-2.202	0.5728