Project name: h4A12-BAS-2-E-Y98E

Chain sequence(s)	A: EVTLEQSPKELTAKEGEKVELNCVLRDSSCPLPSASTYWLRQKPGATKKESLSNGGRFVLTTNKTSKSSTLTITSAKPEDTATYICKAYPGGYCDGIEYYEGGGTKLTVKA
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                                          (00:01:54)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b9d1caf87574a77/tmp/folded.pdb                (00:01:54)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:25)

• Minimal score value: -3.6644
• Maximal score value: 0.6583
• Average score: -1.1219
• Total score value: -124.5299

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	-2.3357
2	V	A	-1.6351
3	T	A	-1.5189
4	L	A	0.0000
5	E	A	-1.8105
6	Q	A	0.0000
7	S	A	-1.7432
8	P	A	-2.2476
9	K	A	-3.2836
10	E	A	-3.1852
11	L	A	-1.5283
12	T	A	-1.3103
13	A	A	-2.1648
14	K	A	-3.6644
15	E	A	-3.5362
16	G	A	-2.6644
17	E	A	-3.5395
18	K	A	-3.1744
19	V	A	0.0000
20	E	A	-2.3111
21	L	A	0.0000
22	N	A	-1.4573
23	C	A	0.0000
24	V	A	-0.8075
25	L	A	0.0000
26	R	A	-2.1071
27	D	A	-1.6010
28	S	A	-1.0408
29	S	A	-0.8826
30	C	A	0.0000
31	P	A	-0.7466
32	L	A	0.0000
33	P	A	-0.9463
34	S	A	-1.1431
35	A	A	-0.2230
36	S	A	0.1157
37	T	A	0.2219
38	Y	A	0.6583
39	W	A	0.0000
40	L	A	-0.9252
41	R	A	-1.6200
42	Q	A	-2.1325
43	K	A	-2.0351
44	P	A	-1.0181
45	G	A	-0.9896
46	A	A	-1.4750
47	T	A	-1.5323
48	K	A	-2.8165
49	K	A	-2.7678
50	E	A	-2.3652
51	S	A	-1.1354
52	L	A	-0.4092
53	S	A	-0.7007
54	N	A	-1.1532
55	G	A	-1.0985
56	G	A	-0.9853
57	R	A	-0.9541
58	F	A	-0.2068
59	V	A	0.2389
60	L	A	0.1942
61	T	A	-0.2404
62	T	A	-0.9656
63	N	A	-1.9663
64	K	A	-2.5097
65	T	A	-1.4381
66	S	A	-1.2553
67	K	A	-1.6557
68	S	A	-1.2562
69	S	A	0.0000
70	T	A	-0.4880
71	L	A	0.0000
72	T	A	-0.9121
73	I	A	0.0000
74	T	A	-1.3303
75	S	A	-1.9440
76	A	A	0.0000
77	K	A	-2.7122
78	P	A	-2.3319
79	E	A	-2.4492
80	D	A	0.0000
81	T	A	-1.4979
82	A	A	0.0000
83	T	A	-1.6188
84	Y	A	0.0000
85	I	A	-0.8214
86	C	A	0.0000
87	K	A	-0.4227
88	A	A	0.0000
89	Y	A	0.2876
90	P	A	0.0000
91	G	A	-0.1485
92	G	A	-0.3293
93	Y	A	0.2825
94	C	A	0.0000
95	D	A	-1.9569
96	G	A	-0.9364
97	I	A	-0.3946
98	E	A	-1.1707
99	Y	A	-0.4562
100	Y	A	0.0000
101	E	A	-1.8225
102	G	A	-1.4016
103	G	A	-1.5775
104	G	A	0.0000
105	T	A	0.0000
106	K	A	-2.9457
107	L	A	0.0000
108	T	A	-1.7224
109	V	A	0.0000
110	K	A	-3.1413
111	A	A	-1.7806

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	-1.1935	1.8575
4.5	-1.2651	1.7178
5.0	-1.3586	1.5225
5.5	-1.4511	1.2991
6.0	-1.5141	1.0723
6.5	-1.5208	1.0323
7.0	-1.4645	1.1412
7.5	-1.3647	1.2617
8.0	-1.2438	1.3867
8.5	-1.1146	1.5126
9.0	-0.9825	1.6369