Project name: 55a413410cfe4c7

Chain sequence(s)	A: HMRRSAAAQLSPTEQRVAELAATGMTNRDIASALFISPKTVESNLSRVYRKLGIRSRAELGRRIDDV
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                                          (00:01:40)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/55a413410cfe4c7/tmp/folded.pdb                (00:01:40)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:43)

• Minimal score value: -3.3466
• Maximal score value: 2.1083
• Average score: -1.3206
• Total score value: -88.4829

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	-2.0849
2	M	A	0.0000
3	R	A	-3.1386
4	R	A	-3.1178
5	S	A	-1.9017
6	A	A	-1.7586
7	A	A	-2.0504
8	A	A	-1.4568
9	Q	A	-1.6542
10	L	A	0.0000
11	S	A	-1.0452
12	P	A	-1.0516
13	T	A	-0.9966
14	E	A	0.0000
15	Q	A	-1.6809
16	R	A	-2.2291
17	V	A	0.0000
18	A	A	0.0000
19	E	A	-1.5546
20	L	A	-0.7894
21	A	A	0.0000
22	A	A	-1.3664
23	T	A	-0.5112
24	G	A	-0.6481
25	M	A	-0.7096
26	T	A	-1.2220
27	N	A	-2.1201
28	R	A	-2.9448
29	D	A	-2.0902
30	I	A	0.0000
31	A	A	0.0000
32	S	A	-0.3217
33	A	A	0.1741
34	L	A	0.7080
35	F	A	2.1083
36	I	A	0.9642
37	S	A	-0.6263
38	P	A	-1.9146
39	K	A	-2.5189
40	T	A	-1.3131
41	V	A	0.0000
42	E	A	-2.5891
43	S	A	-1.7442
44	N	A	-1.9517
45	L	A	0.0000
46	S	A	-2.1830
47	R	A	-2.8899
48	V	A	0.0000
49	Y	A	-2.3288
50	R	A	-3.1715
51	K	A	-2.2531
52	L	A	0.0000
53	G	A	-1.8705
54	I	A	0.0000
55	R	A	-2.4759
56	S	A	-1.4050
57	R	A	-1.5096
58	A	A	-1.3853
59	E	A	-2.0777
60	L	A	0.0000
61	G	A	-2.3553
62	R	A	-3.3466
63	R	A	-3.0474
64	I	A	-2.6239
65	D	A	-3.1672
66	D	A	-2.8876
67	V	A	-0.3568

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	-1.7916	4.5384
4.5	-1.852	4.5073
5.0	-1.9277	4.4728
5.5	-2.0049	4.4371
6.0	-2.0715	4.4009
6.5	-2.1226	4.3648
7.0	-2.1615	4.3287
7.5	-2.1934	4.2934
8.0	-2.2211	4.26
8.5	-2.2433	4.2316
9.0	-2.2554	4.212