Project name: 52845833446b4a9

Chain sequence(s)	A: PASISCRSSQSLLYSDGNTYSNWFHQTPGQSPRRLIYRVSNRDSGVPDRFSGSGSGNDFTLKISRVEAEDVGVYYCMQATQFPFTFGPGTKVDIK
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                                          (00:01:19)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/52845833446b4a9/tmp/folded.pdb                (00:01:19)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:59)

• Minimal score value: -2.6163
• Maximal score value: 2.1581
• Average score: -0.7389
• Total score value: -70.1916

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	P	A	-1.3949
2	A	A	-0.9023
3	S	A	-0.8150
4	I	A	0.0000
5	S	A	-1.0193
6	C	A	-1.2790
7	R	A	-2.6163
8	S	A	-1.6295
9	S	A	-1.4818
10	Q	A	-1.7810
11	S	A	-0.9428
12	L	A	0.0000
13	L	A	0.7453
14	Y	A	0.4381
15	S	A	-0.6343
16	D	A	-1.7341
17	G	A	-0.9209
18	N	A	-0.6439
19	T	A	0.0000
20	Y	A	0.0527
21	S	A	0.0000
22	N	A	0.0000
23	W	A	0.0000
24	F	A	-0.4708
25	H	A	0.0000
26	Q	A	-1.3856
27	T	A	-1.3453
28	P	A	-0.8862
29	G	A	-1.2946
30	Q	A	-1.9912
31	S	A	-1.6218
32	P	A	-1.6891
33	R	A	-2.4960
34	R	A	-1.6854
35	L	A	0.0000
36	I	A	0.0000
37	Y	A	-1.0907
38	R	A	-1.7155
39	V	A	-1.0340
40	S	A	-1.2654
41	N	A	-1.8709
42	R	A	-2.1993
43	D	A	-1.5254
44	S	A	-0.9774
45	G	A	-0.9637
46	V	A	-1.1675
47	P	A	-1.3234
48	D	A	-2.4056
49	R	A	-2.1258
50	F	A	0.0000
51	S	A	-1.3963
52	G	A	0.0000
53	S	A	-1.0342
54	G	A	-1.2226
55	S	A	-0.7658
56	G	A	-0.7996
57	N	A	-1.7662
58	D	A	-2.1564
59	F	A	0.0000
60	T	A	-1.0483
61	L	A	0.0000
62	K	A	-1.7789
63	I	A	0.0000
64	S	A	-2.0225
65	R	A	-2.6043
66	V	A	-1.6029
67	E	A	-1.7855
68	A	A	-1.0674
69	E	A	-1.9459
70	D	A	0.0000
71	V	A	-0.8281
72	G	A	0.0000
73	V	A	-0.6881
74	Y	A	0.0000
75	Y	A	0.0562
76	C	A	0.3422
77	M	A	1.1177
78	Q	A	0.0000
79	A	A	0.9586
80	T	A	0.7460
81	Q	A	0.8026
82	F	A	2.0501
83	P	A	1.7135
84	F	A	2.1581
85	T	A	1.6045
86	F	A	1.7715
87	G	A	0.3254
88	P	A	-0.0715
89	G	A	-0.2403
90	T	A	-1.0105
91	K	A	-1.9215
92	V	A	-1.2003
93	D	A	-1.9272
94	I	A	-0.4271
95	K	A	-1.4370

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	-0.6402	6.2982
4.5	-0.6972	6.2982
5.0	-0.7625	6.2982
5.5	-0.8286	6.2982
6.0	-0.8876	6.2982
6.5	-0.9317	6.2982
7.0	-0.9586	6.2982
7.5	-0.9721	6.2982
8.0	-0.9758	6.2982
8.5	-0.97	6.2982
9.0	-0.9532	6.2982