Project name: 7b31f46ffef7e36

Chain sequence(s)	A: HMSRVQLALNVADLEESVAFYTKVFGVEPHKRRPGYANFEIAQPPLKLVLMEVGDAARGEGTAGALNH
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 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                                          (00:01:23)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7b31f46ffef7e36/tmp/folded.pdb                (00:01:23)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:34)

• Minimal score value: -3.2988
• Maximal score value: 1.4822
• Average score: -1.1292
• Total score value: -76.7829

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	-0.7709
2	M	A	0.1048
3	S	A	-0.7300
4	R	A	-1.9627
5	V	A	-0.4487
6	Q	A	-1.6008
7	L	A	-0.1675
8	A	A	-0.2689
9	L	A	0.0421
10	N	A	-1.2600
11	V	A	-1.7099
12	A	A	-2.1955
13	D	A	-3.2988
14	L	A	0.0000
15	E	A	-3.0729
16	E	A	-2.7586
17	S	A	0.0000
18	V	A	0.0000
19	A	A	-0.7934
20	F	A	0.7130
21	Y	A	0.3837
22	T	A	-0.3721
23	K	A	-0.5149
24	V	A	1.4822
25	F	A	0.3485
26	G	A	-0.3132
27	V	A	-0.9713
28	E	A	-2.6253
29	P	A	-2.2307
30	H	A	-2.7264
31	K	A	-2.9191
32	R	A	-2.8551
33	R	A	-2.4355
34	P	A	-1.4197
35	G	A	-1.6897
36	Y	A	-1.4744
37	A	A	0.0000
38	N	A	0.0000
39	F	A	0.0000
40	E	A	-2.9714
41	I	A	0.0000
42	A	A	-1.2205
43	Q	A	-1.6538
44	P	A	-1.1504
45	P	A	-1.3530
46	L	A	-1.3282
47	K	A	-1.6178
48	L	A	0.0000
49	V	A	-0.4371
50	L	A	0.0000
51	M	A	-0.7604
52	E	A	-2.0147
53	V	A	-1.4344
54	G	A	-1.9555
55	D	A	-2.5519
56	A	A	-1.5529
57	A	A	-1.7875
58	R	A	-2.4081
59	G	A	-2.2948
60	E	A	-2.5049
61	G	A	-1.7605
62	T	A	-0.9793
63	A	A	-0.6685
64	G	A	-0.2615
65	A	A	0.0699
66	L	A	0.6460
67	N	A	-1.1476
68	H	A	-1.1724

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	-0.6688	2.4429
4.5	-0.7643	2.3237
5.0	-0.8892	2.1618
5.5	-1.0201	1.9922
6.0	-1.1306	1.8586
6.5	-1.2037	1.8071
7.0	-1.2391	1.8536
7.5	-1.2486	1.9692
8.0	-1.2434	2.1171
8.5	-1.2283	2.3557
9.0	-1.2029	2.5968