Project name: h4A12-BAS-2-E-A35R

Chain sequence(s)	A: EVTLEQSPKELTAKEGEKVELNCVLRDSSCPLPSRSTYWLRQKPGATKKESLSNGGRFVLTTNKTSKSSTLTITSAKPEDTATYICKAYPGGYCDGIYYYEGGGTKLTVKA
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)
[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                                          (00:01:49)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/53d65e178e673d3/tmp/folded.pdb                (00:01:49)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:20)

• Minimal score value: -3.9928
• Maximal score value: 2.1915
• Average score: -1.0894
• Total score value: -120.9255

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	E	A	-2.4479
2	V	A	-1.6634
3	T	A	-1.4978
4	L	A	0.0000
5	E	A	-1.8548
6	Q	A	-1.5730
7	S	A	-1.9124
8	P	A	-2.2356
9	K	A	-3.3086
10	E	A	-3.1898
11	L	A	-1.5051
12	T	A	-1.1779
13	A	A	0.0000
14	K	A	-3.8953
15	E	A	-3.8700
16	G	A	-2.9809
17	E	A	-3.9928
18	K	A	-3.5237
19	V	A	0.0000
20	E	A	-2.3351
21	L	A	0.0000
22	N	A	-1.3047
23	C	A	0.0000
24	V	A	-0.9031
25	L	A	0.0000
26	R	A	-2.4743
27	D	A	-1.7559
28	S	A	-1.1089
29	S	A	-0.8697
30	C	A	0.0000
31	P	A	-0.8609
32	L	A	0.0000
33	P	A	-1.3921
34	S	A	-1.8733
35	R	A	-2.1341
36	S	A	-0.9060
37	T	A	0.0000
38	Y	A	0.2866
39	W	A	0.0000
40	L	A	0.0000
41	R	A	-1.7448
42	Q	A	-2.1939
43	K	A	-2.0353
44	P	A	-1.0285
45	G	A	-1.0011
46	A	A	-1.4752
47	T	A	-1.4911
48	K	A	-2.7525
49	K	A	-2.6513
50	E	A	-2.4206
51	S	A	-1.1163
52	L	A	-0.5402
53	S	A	-0.7881
54	N	A	-1.2319
55	G	A	-1.1736
56	G	A	-1.0197
57	R	A	-1.0308
58	F	A	0.0000
59	V	A	0.1387
60	L	A	-0.0996
61	T	A	-0.5609
62	T	A	-1.3780
63	N	A	-2.1888
64	K	A	-2.7477
65	T	A	-1.4241
66	S	A	-1.2793
67	K	A	-1.7035
68	S	A	-1.2620
69	S	A	0.0000
70	T	A	-0.4685
71	L	A	0.0000
72	T	A	-0.9837
73	I	A	0.0000
74	T	A	-1.4995
75	S	A	-2.1718
76	A	A	0.0000
77	K	A	-2.8425
78	P	A	-2.3708
79	E	A	-2.4459
80	D	A	0.0000
81	T	A	-1.4993
82	A	A	0.0000
83	T	A	-1.7187
84	Y	A	0.0000
85	I	A	-0.7462
86	C	A	0.0000
87	K	A	0.0433
88	A	A	0.0000
89	Y	A	1.0826
90	P	A	0.0000
91	G	A	0.1374
92	G	A	0.3225
93	Y	A	1.2031
94	C	A	0.0000
95	D	A	-1.5841
96	G	A	-0.1704
97	I	A	1.2901
98	Y	A	2.1915
99	Y	A	1.8995
100	Y	A	0.6140
101	E	A	-0.7154
102	G	A	-0.9444
103	G	A	-1.3873
104	G	A	-1.7099
105	T	A	0.0000
106	K	A	-2.9954
107	L	A	0.0000
108	T	A	-1.7399
109	V	A	0.0000
110	K	A	-3.2074
111	A	A	-2.0478

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	-1.3025	3.0102
4.5	-1.3694	2.974
5.0	-1.4548	2.9235
5.5	-1.5375	2.8657
6.0	-1.5905	2.805
6.5	-1.5888	2.7433
7.0	-1.5282	2.6814
7.5	-1.429	2.6195
8.0	-1.3119	2.5581
8.5	-1.188	2.498
9.0	-1.0617	2.4407