Project name: 358c923c4ea1cd6

Chain sequence(s)	A: HMEDLSAAERRSQIAQKVLENGKVFVAELVKQFQVTETSIRRDLTLLEISGRLKRVHGGAIPIPG
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                                          (00:02:06)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/358c923c4ea1cd6/tmp/folded.pdb                (00:02:06)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:35)

• Minimal score value: -3.0592
• Maximal score value: 1.2032
• Average score: -1.0513
• Total score value: -68.3332

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	-1.2900
2	M	A	-0.8506
3	E	A	-2.3645
4	D	A	-2.5900
5	L	A	-1.3739
6	S	A	-1.1760
7	A	A	-0.9950
8	A	A	-0.8587
9	E	A	-1.9782
10	R	A	0.0000
11	R	A	-1.6232
12	S	A	-1.7403
13	Q	A	-1.6281
14	I	A	0.0000
15	A	A	-1.4291
16	Q	A	-1.8397
17	K	A	-1.8714
18	V	A	0.0000
19	L	A	-0.4281
20	E	A	-2.2998
21	N	A	-2.2793
22	G	A	-1.1481
23	K	A	-1.0646
24	V	A	0.0000
25	F	A	0.4270
26	V	A	0.0000
27	A	A	-1.1011
28	E	A	-2.1251
29	L	A	0.0000
30	V	A	-1.8472
31	K	A	-2.9649
32	Q	A	-2.3356
33	F	A	-1.4360
34	Q	A	-2.0455
35	V	A	-0.8297
36	T	A	-1.3410
37	E	A	-2.4438
38	T	A	-1.7415
39	S	A	-1.6375
40	I	A	0.0000
41	R	A	-3.0592
42	R	A	-2.8713
43	D	A	0.0000
44	L	A	0.0000
45	T	A	-1.0258
46	L	A	-0.1810
47	L	A	0.0000
48	E	A	-0.7333
49	I	A	1.2032
50	S	A	-0.1731
51	G	A	-0.9045
52	R	A	-1.7342
53	L	A	0.0000
54	K	A	-1.5497
55	R	A	-1.6308
56	V	A	-0.7270
57	H	A	-1.0211
58	G	A	-0.7941
59	G	A	0.0000
60	A	A	0.0000
61	I	A	-0.2477
62	P	A	-0.5934
63	I	A	0.2109
64	P	A	0.0132
65	G	A	-0.2638

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	-1.062	2.516
4.5	-1.1332	2.5164
5.0	-1.2327	2.5177
5.5	-1.3402	2.5216
6.0	-1.4296	2.532
6.5	-1.4791	2.5544
7.0	-1.4851	2.5903
7.5	-1.461	2.6349
8.0	-1.4216	2.6833
8.5	-1.3755	2.733
9.0	-1.3253	2.7829