Project name: CHMP2B-WT

Chain sequence(s)	A: NLQKAIDLASKAAQEDKAGNYEEALQLYQHAVQYFLHVVKYEAQGDKAKQSIRAKCTEYLDRAEKLKEYLKN; B: DEEIERQLKALGVD
Selected Chain(s)	A,B
Distance of aggregation	5 Å
FoldX usage	Yes
pH calculations	Yes
alphaCutter usage	A: NLQKAIDLASKAAQEDKAGNYEEALQLYQHAVQYFLHVVKYEAQGDKAKQSIRAKCTEYLDRAEKLKEYLKN; B: DEEIERQLKALGVD ; (Red indicates removed residues)
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 all chain(s) selected           (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       PDB:      Running AlphaCutter                                                         (00:00:02)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:33)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:33)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:33)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:36)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6cd5157eb2584f0/tmp/folded.pdb                (00:03:36)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:00)

• Minimal score value: -2.1462
• Maximal score value: 1.773
• Average score: -0.6297
• Total score value: -45.3398

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
10	N	A	-1.0290
11	L	A	0.8686
12	Q	A	-1.2097
13	K	A	-1.7096
14	A	A	0.0000
15	I	A	1.7730
16	D	A	-0.7686
17	L	A	0.0056
18	A	A	0.0000
19	S	A	-0.4599
20	K	A	-1.7232
21	A	A	0.0000
22	A	A	-0.1715
23	Q	A	-1.1347
24	E	A	-0.5761
25	D	A	-0.5874
26	K	A	-1.7296
27	A	A	-0.3426
28	G	A	-0.3798
29	N	A	-0.5690
30	Y	A	0.1455
31	E	A	-1.8945
32	E	A	-1.3296
33	A	A	0.0000
34	L	A	0.0000
35	Q	A	-1.1537
36	L	A	-0.0791
37	Y	A	0.0000
38	Q	A	-1.3378
39	H	A	-1.3000
40	A	A	0.0000
41	V	A	0.0000
42	Q	A	-1.2467
43	Y	A	0.0244
44	F	A	0.0000
45	L	A	0.3562
46	H	A	-0.2280
47	V	A	0.0000
48	V	A	-0.2847
49	K	A	-1.4223
50	Y	A	0.6674
51	E	A	-1.5453
52	A	A	-0.4981
53	Q	A	-1.2168
54	G	A	-0.7107
55	D	A	-2.1310
56	K	A	-2.1462
57	A	A	-0.4440
58	K	A	-1.0286
59	Q	A	-1.5431
60	S	A	-0.3088
61	I	A	-0.2203
62	R	A	-1.7945
63	A	A	-0.4298
64	K	A	-0.7228
65	C	A	0.0000
66	T	A	-0.3170
67	E	A	-1.8028
68	Y	A	-0.0926
69	L	A	0.3996
70	D	A	-1.1441
71	R	A	-1.0202
72	A	A	0.0000
73	E	A	-1.9344
74	K	A	-1.0369
75	L	A	0.0000
76	K	A	-1.9364
77	E	A	-1.3540
78	Y	A	1.0688
79	L	A	0.6409
80	K	A	-1.8033
81	N	A	-1.4410

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	-0.7165	2.8273
4.5	-0.7555	2.7916
5.0	-0.8036	2.7496
5.5	-0.8475	2.705
6.0	-0.8732	2.6596
6.5	-0.8725	2.6139
7.0	-0.8466	2.5683
7.5	-0.8028	2.5232
8.0	-0.7495	2.4796
8.5	-0.6907	2.4402
9.0	-0.6275	2.4099