Project name: 18e

Chain sequence(s)	A: VSASDEFLISYAESATKLAQKTLEEAKTATPEEKAMMVDLLKIERAHLLKLKELAKSDEAKAAIDAAIETIDAAIKELEA
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)
[INFO]       PDB-Info: The input structure is globular. Max 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                                          (00:02:20)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/407d86e73e20370/tmp/folded.pdb                (00:02:20)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:02)

• Minimal score value: -3.9859
• Maximal score value: 1.1072
• Average score: -1.3144
• Total score value: -105.1503

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	V	A	0.4595
2	S	A	0.1727
3	A	A	0.1513
4	S	A	0.1335
5	D	A	0.0000
6	E	A	-0.5892
7	F	A	1.1072
8	L	A	0.0000
9	I	A	-0.2665
10	S	A	0.0526
11	Y	A	0.3503
12	A	A	0.0000
13	E	A	-1.3987
14	S	A	-1.2378
15	A	A	0.0000
16	T	A	-1.9905
17	K	A	-2.7316
18	L	A	-1.8873
19	A	A	0.0000
20	Q	A	-3.0873
21	K	A	-3.6312
22	T	A	0.0000
23	L	A	-2.8933
24	E	A	-3.9252
25	E	A	-3.9859
26	A	A	0.0000
27	K	A	-2.8580
28	T	A	-1.8478
29	A	A	-2.0243
30	T	A	-1.4159
31	P	A	-1.7542
32	E	A	-2.3720
33	E	A	-2.3676
34	K	A	-2.1909
35	A	A	-1.3435
36	M	A	-0.5614
37	M	A	-0.8402
38	V	A	-1.5920
39	D	A	-1.5206
40	L	A	-0.2195
41	L	A	0.0000
42	K	A	-1.7182
43	I	A	-0.2743
44	E	A	-0.8713
45	R	A	-1.5936
46	A	A	-0.8903
47	H	A	-1.3823
48	L	A	0.0000
49	L	A	-1.1036
50	K	A	-2.1399
51	L	A	-0.8054
52	K	A	-1.9350
53	E	A	-2.0439
54	L	A	-0.2661
55	A	A	0.0000
56	K	A	-2.3575
57	S	A	-2.2372
58	D	A	-3.1562
59	E	A	-3.1747
60	A	A	0.0000
61	K	A	-2.8124
62	A	A	-1.8844
63	A	A	-1.6614
64	I	A	0.0000
65	D	A	-1.8672
66	A	A	-1.4212
67	A	A	0.0000
68	I	A	0.0000
69	E	A	-2.2736
70	T	A	-1.7198
71	I	A	0.0000
72	D	A	-2.0192
73	A	A	-1.8264
74	A	A	0.0000
75	I	A	-2.4799
76	K	A	-3.1726
77	E	A	-3.1218
78	L	A	0.0000
79	E	A	-2.9529
80	A	A	-1.8827

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 globular. Max score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	-1.0796	3.6396
4.5	-1.2253	3.5618
5.0	-1.4212	3.4156
5.5	-1.633	3.2022
6.0	-1.8141	2.9548
6.5	-1.9209	2.7133
7.0	-1.936	2.5148
7.5	-1.8764	2.3863
8.0	-1.7719	2.3241
8.5	-1.6426	2.3
9.0	-1.4957	2.2907