Project name: d7737b74230a4ce

Chain sequence(s)	A: HMSMDAFHALQEYSKLNEYEQSLVRMRTEGYTFDEIAKEVNSQPGAKRKSLNNIRDEIMDINERLSS
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]                                                (00:00:00)
[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 A 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                                          (00:00:00)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:49)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d7737b74230a4ce/tmp/folded.pdb                (00:00:49)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:12)

• Minimal score value: -3.397
• Maximal score value: 0.9103
• Average score: -1.5336
• Total score value: -102.7491

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	-0.5206
2	M	A	0.4543
3	S	A	0.0814
4	M	A	0.5571
5	D	A	-1.0126
6	A	A	0.1334
7	F	A	0.9103
8	H	A	-0.6659
9	A	A	-0.3343
10	L	A	0.7493
11	Q	A	-1.0636
12	E	A	-1.5741
13	Y	A	-0.7547
14	S	A	-1.4909
15	K	A	-2.5037
16	L	A	0.0000
17	N	A	-2.4295
18	E	A	-2.6036
19	Y	A	-1.2971
20	E	A	-1.6422
21	Q	A	-2.1092
22	S	A	-1.6065
23	L	A	0.0000
24	V	A	-1.5440
25	R	A	-2.5806
26	M	A	0.0000
27	R	A	-1.9199
28	T	A	-1.8254
29	E	A	-2.3482
30	G	A	-1.5324
31	Y	A	-1.1782
32	T	A	-1.2260
33	F	A	-1.6916
34	D	A	-2.4961
35	E	A	-2.5139
36	I	A	0.0000
37	A	A	0.0000
38	K	A	-3.3970
39	E	A	-2.6900
40	V	A	0.0000
41	N	A	-2.7082
42	S	A	-2.1683
43	Q	A	-2.2037
44	P	A	-1.1921
45	G	A	-1.5227
46	A	A	-2.2123
47	K	A	-3.0383
48	R	A	-3.2767
49	K	A	-2.4878
50	S	A	-2.1277
51	L	A	-1.9301
52	N	A	-2.6374
53	N	A	-2.6076
54	I	A	0.0000
55	R	A	-2.8605
56	D	A	-3.3109
57	E	A	-2.3771
58	I	A	0.0000
59	M	A	-2.0483
60	D	A	-2.9747
61	I	A	0.0000
62	N	A	-2.3150
63	E	A	-3.0436
64	R	A	-2.7077
65	L	A	-1.7464
66	S	A	-1.8719
67	S	A	-1.7141

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	-1.6078	2.5312
4.5	-1.7383	2.4248
5.0	-1.8971	2.3279
5.5	-2.0601	2.2388
6.0	-2.2046	2.133
6.5	-2.3117	2.0023
7.0	-2.3757	1.8607
7.5	-2.4066	1.7211
8.0	-2.4169	1.591
8.5	-2.4097	1.4819
9.0	-2.3809	1.4084