Project name: CRH_WT

Chain sequence(s)	P: EEPPISLDLTFHLLREVLEMARAEQLAQQAHSN
Selected Chain(s)	P
Distance of aggregation	5 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]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with P chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:01)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:26)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5d3b8409f3dd5a8/tmp/folded.pdb                (00:00:26)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:46)

• Minimal score value: -2.2036
• Maximal score value: 1.9516
• Average score: -0.3594
• Total score value: -11.8606

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	-2.1571
3	E	P	-2.2036
4	P	P	-0.6335
5	P	P	0.0430
6	I	P	1.7647
7	S	P	0.4133
8	L	P	1.1830
9	D	P	-1.3822
10	L	P	0.3153
11	T	P	0.4132
12	F	P	1.9516
13	H	P	0.2581
14	L	P	1.4287
15	L	P	0.7204
16	R	P	-2.0959
17	E	P	-2.0116
18	V	P	0.7124
19	L	P	0.5203
20	E	P	-1.5265
21	M	P	0.6680
22	A	P	-0.1407
23	R	P	-1.8282
24	A	P	-0.4767
25	E	P	-2.0273
26	Q	P	-1.2917
27	L	P	1.0341
28	A	P	-0.1216
29	Q	P	-1.3071
30	Q	P	-0.7048
31	A	P	-0.4231
32	H	P	-1.0228
33	S	P	-0.6251
34	N	P	-1.3072

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	0.0525	4.1747
4.5	-0.0184	4.1799
5.0	-0.1123	4.1895
5.5	-0.2139	4.2012
6.0	-0.3082	4.2102
6.5	-0.3826	4.2148
7.0	-0.4322	4.2166
7.5	-0.4631	4.2172
8.0	-0.4846	4.2174
8.5	-0.5006	4.2174
9.0	-0.5112	4.2175