Project name: 218

Chain sequence(s)	A: SLAAIADAVAEKVLAGELTPEEAAILALAQAGLPQTPENIAFVAAAIEEGLRLGPVTTILEDGTEIPSTPLTSVSAPLQAALEILAEKAA
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)
[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                                          (00:00:52)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/965ac5f21b4b243/tmp/folded.pdb                (00:00:52)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:05)

• Minimal score value: -2.6451
• Maximal score value: 1.4736
• Average score: -0.5941
• Total score value: -53.4706

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	S	A	-0.2403
2	L	A	-0.2753
3	A	A	-0.2351
4	A	A	-0.1327
5	I	A	-0.1809
6	A	A	0.0000
7	D	A	-1.2752
8	A	A	-1.0220
9	V	A	0.0000
10	A	A	0.0000
11	E	A	-2.3069
12	K	A	-2.0934
13	V	A	0.0000
14	L	A	-0.2188
15	A	A	-1.0153
16	G	A	-1.3954
17	E	A	-2.3860
18	L	A	-1.5334
19	T	A	-1.4723
20	P	A	-1.5234
21	E	A	-2.0089
22	E	A	-1.6169
23	A	A	0.0000
24	A	A	0.0000
25	I	A	0.2334
26	L	A	0.2336
27	A	A	0.0000
28	L	A	0.0000
29	A	A	-0.4388
30	Q	A	-0.9262
31	A	A	-0.6374
32	G	A	-0.9466
33	L	A	0.0000
34	P	A	-0.9071
35	Q	A	-1.2168
36	T	A	-1.0770
37	P	A	-1.1026
38	E	A	-1.8756
39	N	A	-0.8146
40	I	A	-0.6155
41	A	A	-0.4413
42	F	A	0.0550
43	V	A	0.0000
44	A	A	0.0000
45	A	A	-0.7285
46	A	A	-0.8386
47	I	A	0.0000
48	E	A	-2.5461
49	E	A	-2.0745
50	G	A	0.0000
51	L	A	-0.7945
52	R	A	-1.9335
53	L	A	-0.1811
54	G	A	0.0449
55	P	A	0.2583
56	V	A	1.4736
57	T	A	0.9376
58	T	A	1.0331
59	I	A	1.1712
60	L	A	-0.2688
61	E	A	-2.3268
62	D	A	-2.6451
63	G	A	-1.4667
64	T	A	-0.9104
65	E	A	-0.7333
66	I	A	1.2980
67	P	A	0.4826
68	S	A	0.2477
69	T	A	-0.0273
70	P	A	0.0887
71	L	A	-0.2714
72	T	A	-0.2202
73	S	A	0.0000
74	V	A	0.0000
75	S	A	0.0000
76	A	A	-0.1759
77	P	A	-0.5589
78	L	A	0.0000
79	Q	A	-0.4439
80	A	A	-0.1116
81	A	A	0.0000
82	L	A	0.0000
83	E	A	-1.1096
84	I	A	-0.2258
85	L	A	0.0000
86	A	A	-1.3654
87	E	A	-2.4111
88	K	A	-2.3303
89	A	A	-1.3145
90	A	A	-1.0828

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	0.602	3.8881
4.5	0.4935	3.7753
5.0	0.341	3.5984
5.5	0.1659	3.3849
6.0	-0.0035	3.3014
6.5	-0.1401	3.3014
7.0	-0.225	3.3014
7.5	-0.2611	3.3014
8.0	-0.2663	3.3014
8.5	-0.2561	3.3014
9.0	-0.2382	3.3014