Project name: 8c0fe0d5ec5e37e

Chain sequence(s)	A: HMGMGNVQERIKKLTEQLVRYNKNYYEEDAPVISDREYDEMLKELKSLEDSYPALKMKNSPTEHVGGKV
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             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[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                                          (00:06:15)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8c0fe0d5ec5e37e/tmp/folded.pdb                (00:06:15)
[INFO]       Main:     Simulation completed successfully.                                          (00:08:16)

• Minimal score value: -4.1515
• Maximal score value: 1.0702
• Average score: -1.5221
• Total score value: -105.0273

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	-0.5530
2	M	A	0.2145
3	G	A	-0.1144
4	M	A	0.1357
5	G	A	-1.0245
6	N	A	-1.7483
7	V	A	0.0000
8	Q	A	-2.2488
9	E	A	-3.4675
10	R	A	-2.9990
11	I	A	0.0000
12	K	A	-3.1963
13	K	A	-3.3258
14	L	A	0.0000
15	T	A	0.0000
16	E	A	-2.3523
17	Q	A	-2.0882
18	L	A	0.0000
19	V	A	-1.5622
20	R	A	-2.2729
21	Y	A	-1.1599
22	N	A	-1.3817
23	K	A	-2.7055
24	N	A	-1.8726
25	Y	A	-0.5170
26	Y	A	-0.6039
27	E	A	-2.8372
28	E	A	-3.1429
29	D	A	-2.4883
30	A	A	-1.0237
31	P	A	-0.1393
32	V	A	1.0702
33	I	A	0.2172
34	S	A	-1.4532
35	D	A	-3.2221
36	R	A	-4.0118
37	E	A	-3.2835
38	Y	A	-2.8139
39	D	A	-3.8348
40	E	A	-4.1515
41	M	A	-2.7364
42	L	A	0.0000
43	K	A	-3.4486
44	E	A	-2.7232
45	L	A	0.0000
46	K	A	-3.1128
47	S	A	-2.0091
48	L	A	-1.6003
49	E	A	0.0000
50	D	A	-2.4174
51	S	A	-1.2148
52	Y	A	-0.6179
53	P	A	-1.0850
54	A	A	-0.4578
55	L	A	-0.9506
56	K	A	-2.1751
57	M	A	-1.9718
58	K	A	-2.7260
59	N	A	-2.6148
60	S	A	0.0000
61	P	A	0.0000
62	T	A	0.0000
63	E	A	-2.6644
64	H	A	-1.8609
65	V	A	-0.3462
66	G	A	-0.9738
67	G	A	-1.1636
68	K	A	-0.9520
69	V	A	0.7536

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	-1.4955	2.759
4.5	-1.6345	2.5785
5.0	-1.8156	2.3322
5.5	-2.0003	2.0526
6.0	-2.1443	1.7744
6.5	-2.2204	1.5269
7.0	-2.2295	1.328
7.5	-2.1916	1.2059
8.0	-2.1274	1.1085
8.5	-2.0462	1.2027
9.0	-1.9483	1.4423