Project name: cd1e1ccbb91334e

Chain sequence(s)	A: HMSPNPSSSALKRWIELVEQINAARVQYSLHTSQFLTDSEYDLLYRELVELEIMFPILVTGDSPTQSV
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]                                                (00:00:01)
[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 A 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                                          (00:01:37)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/cd1e1ccbb91334e/tmp/folded.pdb                (00:01:37)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:38)

• Minimal score value: -2.8781
• Maximal score value: 2.2375
• Average score: -0.4171
• Total score value: -28.3629

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	-0.5255
2	M	A	0.4371
3	S	A	0.2048
4	P	A	-0.3690
5	N	A	-0.8325
6	P	A	0.0000
7	S	A	-0.8473
8	S	A	-0.9500
9	S	A	-0.9364
10	A	A	-0.8627
11	L	A	-0.8610
12	K	A	-2.1252
13	R	A	-2.1292
14	W	A	0.0000
15	I	A	-1.4132
16	E	A	-2.6597
17	L	A	0.0000
18	V	A	0.0000
19	E	A	-2.8781
20	Q	A	-1.7016
21	I	A	0.0000
22	N	A	-1.2987
23	A	A	-0.4751
24	A	A	0.0000
25	R	A	0.3876
26	V	A	1.4302
27	Q	A	0.6195
28	Y	A	0.6944
29	S	A	0.7921
30	L	A	1.3224
31	H	A	-0.1434
32	T	A	-0.1527
33	S	A	-0.5969
34	Q	A	-1.0216
35	F	A	-0.1223
36	L	A	-0.6414
37	T	A	-1.3099
38	D	A	-2.1397
39	S	A	-1.4953
40	E	A	-1.5105
41	Y	A	-1.2233
42	D	A	-1.6643
43	L	A	-0.2471
44	L	A	-0.6463
45	Y	A	-0.8584
46	R	A	-2.0245
47	E	A	-1.3571
48	L	A	0.0000
49	V	A	-0.1139
50	E	A	-1.1440
51	L	A	0.0000
52	E	A	0.0000
53	I	A	2.2375
54	M	A	1.4846
55	F	A	1.2753
56	P	A	1.6351
57	I	A	1.8592
58	L	A	0.0000
59	V	A	1.0724
60	T	A	-0.3682
61	G	A	-1.4776
62	D	A	-2.2857
63	S	A	0.0000
64	P	A	0.0000
65	T	A	-0.4499
66	Q	A	-1.1638
67	S	A	-0.2098
68	V	A	1.4177

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	-0.2184	4.4901
4.5	-0.3123	4.4901
5.0	-0.4297	4.4901
5.5	-0.5517	4.4901
6.0	-0.6584	4.4901
6.5	-0.7373	4.4901
7.0	-0.7891	4.4901
7.5	-0.8237	4.4901
8.0	-0.8489	4.4901
8.5	-0.8646	4.4901
9.0	-0.8667	4.4901