Project name: 4d5761c22e53803

Chain sequence(s)	A: HMSPVVDFVKTAGDYKVFDLMGTLLGKVRLNGGASVSNLEDELKKAGFHNGTYIVLNNAGQNIRIYFK
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]                                                (00:00:02)
[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 A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:03)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:02)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4d5761c22e53803/tmp/folded.pdb                (00:02:02)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:06)

• Minimal score value: -4.1422
• Maximal score value: 1.6557
• Average score: -0.9678
• Total score value: -65.8078

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	-0.5367
2	M	A	0.2878
3	S	A	-0.0326
4	P	A	-0.3254
5	V	A	-0.1933
6	V	A	-0.3506
7	D	A	-1.7705
8	F	A	0.0000
9	V	A	0.0000
10	K	A	-2.2758
11	T	A	-1.8145
12	A	A	-1.7533
13	G	A	-1.9752
14	D	A	-2.2741
15	Y	A	0.0000
16	K	A	-1.3813
17	V	A	0.0000
18	F	A	0.9478
19	D	A	0.9864
20	L	A	1.5160
21	M	A	1.5778
22	G	A	0.9476
23	T	A	1.2132
24	L	A	1.6557
25	L	A	1.2337
26	G	A	-0.2215
27	K	A	-2.0586
28	V	A	0.0000
29	R	A	-3.0180
30	L	A	0.0000
31	N	A	-2.4118
32	G	A	-1.8779
33	G	A	-1.8066
34	A	A	-1.4826
35	S	A	-1.0601
36	V	A	-0.4274
37	S	A	-1.0877
38	N	A	-2.2418
39	L	A	0.0000
40	E	A	-2.6940
41	D	A	-3.3696
42	E	A	-3.4508
43	L	A	0.0000
44	K	A	-4.1422
45	K	A	-3.3810
46	A	A	-2.5282
47	G	A	-1.9204
48	F	A	-1.8246
49	H	A	-2.5084
50	N	A	-2.5236
51	G	A	-0.9997
52	T	A	-0.1749
53	Y	A	0.4098
54	I	A	0.2343
55	V	A	0.0000
56	L	A	-1.5205
57	N	A	0.0000
58	N	A	-1.9211
59	A	A	-1.2519
60	G	A	-1.6682
61	Q	A	-2.0031
62	N	A	-2.1115
63	I	A	-1.0655
64	R	A	-1.2418
65	I	A	0.0000
66	Y	A	0.2487
67	F	A	0.0000
68	K	A	-2.3883

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 globular. Max score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	-0.9681	2.4748
4.5	-1.0194	2.4431
5.0	-1.0749	2.4111
5.5	-1.1219	2.3792
6.0	-1.1431	2.3475
6.5	-1.1265	2.3166
7.0	-1.0787	2.2881
7.5	-1.0157	2.265
8.0	-0.9456	2.355
8.5	-0.868	2.4621
9.0	-0.7797	2.5725