Project name: fa765944d27faaa

Chain sequence(s)	A: HMPALNFLVKETLKKYPDSIQGRIKSLEELLPTLLNISDLKRRQLTLMAISERMGLPTEIIAKEIQRN
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                                          (00:03:38)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/fa765944d27faaa/tmp/folded.pdb                (00:03:38)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:23)

• Minimal score value: -3.6068
• Maximal score value: 1.0237
• Average score: -1.0966
• Total score value: -74.5721

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	-0.9791
2	M	A	-0.2831
3	P	A	0.0593
4	A	A	0.3883
5	L	A	0.0000
6	N	A	-0.1999
7	F	A	1.0237
8	L	A	0.0224
9	V	A	0.0000
10	K	A	-2.1300
11	E	A	-2.4584
12	T	A	0.0000
13	L	A	-2.4178
14	K	A	-3.5010
15	K	A	-3.3254
16	Y	A	-1.9656
17	P	A	-1.8690
18	D	A	-2.2428
19	S	A	-0.5656
20	I	A	0.8909
21	Q	A	-0.6597
22	G	A	0.0000
23	R	A	-1.3461
24	I	A	-0.1037
25	K	A	-1.8563
26	S	A	0.0000
27	L	A	0.0000
28	E	A	-2.4780
29	E	A	-1.7827
30	L	A	0.0000
31	L	A	0.0000
32	P	A	-1.0028
33	T	A	-0.6846
34	L	A	0.0000
35	L	A	-0.5136
36	N	A	-1.2664
37	I	A	-1.1846
38	S	A	-1.1044
39	D	A	-1.8680
40	L	A	-0.5865
41	K	A	-2.2626
42	R	A	-2.3835
43	R	A	-1.6014
44	Q	A	-1.1131
45	L	A	-0.2803
46	T	A	0.0000
47	L	A	0.0000
48	M	A	-0.2789
49	A	A	-0.5052
50	I	A	0.0000
51	S	A	-0.9511
52	E	A	-2.0901
53	R	A	-1.7622
54	M	A	0.0000
55	G	A	-1.2384
56	L	A	-0.5213
57	P	A	-0.6244
58	T	A	-1.0302
59	E	A	-1.7603
60	I	A	-0.4557
61	I	A	0.0000
62	A	A	-1.8846
63	K	A	-3.0984
64	E	A	-2.9216
65	I	A	-2.3234
66	Q	A	-3.1071
67	R	A	-3.6068
68	N	A	-2.7810

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	-0.9755	3.8623
4.5	-1.0618	3.8177
5.0	-1.1651	3.7485
5.5	-1.2639	3.6753
6.0	-1.3308	3.6304
6.5	-1.3447	3.6396
7.0	-1.3046	3.7078
7.5	-1.2254	3.8212
8.0	-1.1235	3.9589
8.5	-1.0072	4.1062
9.0	-0.8799	4.2555