Project name: 4a93f06cae0ba5d

Chain sequence(s)	A: HMNRMEVSEQVLSKVEIAKRLKPRVEADGGDWKQAMAVILKHYPEGVVESKLDEVYDRLKTMG
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:00)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:00)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:15)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4a93f06cae0ba5d/tmp/folded.pdb                (00:01:15)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:38)

• Minimal score value: -3.7755
• Maximal score value: 0.7004
• Average score: -1.4921
• Total score value: -94.0033

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	-1.1115
2	M	A	-0.4745
3	N	A	-1.8712
4	R	A	-2.0032
5	M	A	-0.4371
6	E	A	-1.5022
7	V	A	0.1457
8	S	A	-0.5269
9	E	A	-1.7742
10	Q	A	-1.0559
11	V	A	0.1444
12	L	A	0.0000
13	S	A	-0.4397
14	K	A	-0.5500
15	V	A	0.7004
16	E	A	-0.8036
17	I	A	0.0000
18	A	A	-1.0311
19	K	A	-2.3763
20	R	A	-2.1956
21	L	A	0.0000
22	K	A	-3.0064
23	P	A	-2.7917
24	R	A	-3.3291
25	V	A	0.0000
26	E	A	-3.6326
27	A	A	-2.6175
28	D	A	-3.4067
29	G	A	-2.7197
30	G	A	-3.1474
31	D	A	-3.0247
32	W	A	-2.4200
33	K	A	-2.3732
34	Q	A	-1.7432
35	A	A	0.0000
36	M	A	-0.7247
37	A	A	-0.6857
38	V	A	0.0000
39	I	A	0.0000
40	L	A	-0.1396
41	K	A	-1.7537
42	H	A	-1.6194
43	Y	A	-1.1790
44	P	A	-1.2445
45	E	A	-1.9455
46	G	A	-0.7871
47	V	A	0.0000
48	V	A	-0.4606
49	E	A	-2.0050
50	S	A	-1.8584
51	K	A	-2.4597
52	L	A	-2.2409
53	D	A	-3.5519
54	E	A	-3.7755
55	V	A	0.0000
56	Y	A	-3.0366
57	D	A	-3.7164
58	R	A	-2.8640
59	L	A	0.0000
60	K	A	-2.7435
61	T	A	-1.3600
62	M	A	-0.7921
63	G	A	-1.6848

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	-1.5323	0.0477
4.5	-1.6829	0.0
5.0	-1.8614	0.0
5.5	-2.035	0.0
6.0	-2.1709	0.0
6.5	-2.2433	0.0
7.0	-2.2509	0.0
7.5	-2.2149	0.0
8.0	-2.1544	0.1893
8.5	-2.0747	0.4675
9.0	-1.9746	0.7469