Project name: 43ae531432eb401

Chain sequence(s)	A: HMLNEVLQSINSKVQRSDPYIGIIRVGQNTADTVRIVIDLKTDVNPQLFTLAPVANFKHRLVADLYPMHAQ
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.         (00:00:02)
[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                                          (00:01:11)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/43ae531432eb401/tmp/folded.pdb                (00:01:11)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:13)

• Minimal score value: -2.677
• Maximal score value: 1.7265
• Average score: -0.5713
• Total score value: -40.5613

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	-1.1084
2	M	A	-0.0561
3	L	A	-0.6688
4	N	A	-0.9863
5	E	A	-1.4415
6	V	A	0.5084
7	L	A	0.0214
8	Q	A	-1.3952
9	S	A	-0.9980
10	I	A	-0.4758
11	N	A	-1.1299
12	S	A	-1.5918
13	K	A	-2.1872
14	V	A	-1.5927
15	Q	A	-2.6003
16	R	A	-2.6770
17	S	A	-1.5920
18	D	A	-1.3624
19	P	A	-0.9251
20	Y	A	-0.0726
21	I	A	-0.1184
22	G	A	-0.4525
23	I	A	0.0782
24	I	A	0.1132
25	R	A	-0.9941
26	V	A	-0.7198
27	G	A	-1.0283
28	Q	A	-1.3311
29	N	A	-1.9900
30	T	A	-1.4672
31	A	A	-1.1158
32	D	A	-2.0566
33	T	A	-1.4772
34	V	A	-0.9038
35	R	A	-1.5111
36	I	A	-0.0705
37	V	A	0.4261
38	I	A	0.6549
39	D	A	0.1613
40	L	A	-0.0609
41	K	A	-1.4267
42	T	A	-1.2867
43	D	A	-1.6901
44	V	A	-0.8018
45	N	A	-1.3183
46	P	A	-0.9360
47	Q	A	-0.6851
48	L	A	1.4648
49	F	A	1.6260
50	T	A	1.1589
51	L	A	0.8136
52	A	A	0.1988
53	P	A	-0.2148
54	V	A	1.2846
55	A	A	0.3975
56	N	A	-0.5730
57	F	A	0.1405
58	K	A	-1.6500
59	H	A	-1.1982
60	R	A	-0.2510
61	L	A	1.7265
62	V	A	1.1535
63	A	A	0.5142
64	D	A	-0.6785
65	L	A	0.0265
66	Y	A	0.4717
67	P	A	-0.1108
68	M	A	-0.0304
69	H	A	-0.7726
70	A	A	-0.4894
71	Q	A	-1.2301

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	-0.2839	3.2971
4.5	-0.3513	3.2492
5.0	-0.424	3.1928
5.5	-0.4856	3.1331
6.0	-0.5229	3.0722
6.5	-0.5333	3.011
7.0	-0.5275	2.9499
7.5	-0.5174	2.8895
8.0	-0.5054	2.8732
8.5	-0.4867	2.9838
9.0	-0.4539	3.0936