Project name: CRH_WT

Chain sequence(s)	P: EEPPISLDLTFHLLREVLEMARAEQLAQQAHSN
Selected Chain(s)	P
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 P 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                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:27)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/83a74e4cc3d27b1/tmp/folded.pdb                (00:00:27)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:46)

• Minimal score value: -2.8072
• Maximal score value: 1.5758
• Average score: -0.8805
• Total score value: -29.0576

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
2	E	P	-2.8072
3	E	P	-2.6730
4	P	P	-1.3046
5	P	P	0.0660
6	I	P	1.4144
7	S	P	0.9800
8	L	P	1.5079
9	D	P	0.3780
10	L	P	1.2876
11	T	P	1.1546
12	F	P	1.5758
13	H	P	0.6806
14	L	P	1.1314
15	L	P	0.8107
16	R	P	-1.3112
17	E	P	-1.7187
18	V	P	-0.3358
19	L	P	-0.8887
20	E	P	-2.5920
21	M	P	-1.2206
22	A	P	-1.4660
23	R	P	-2.5626
24	A	P	-1.7718
25	E	P	-2.7189
26	Q	P	-2.3842
27	L	P	-1.1733
28	A	P	-1.8091
29	Q	P	-2.3254
30	Q	P	-1.9693
31	A	P	-1.7078
32	H	P	-1.8823
33	S	P	-1.5967
34	N	P	-1.8254

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	0.114	4.291
4.5	-0.0641	4.0999
5.0	-0.3	3.8654
5.5	-0.5558	3.6525
6.0	-0.7952	3.4898
6.5	-0.9869	3.3314
7.0	-1.1172	3.1867
7.5	-1.2008	3.0557
8.0	-1.2597	2.9367
8.5	-1.3039	2.8358
9.0	-1.3335	2.7651