Project name: h4A12-BAS-2-E-G92N

Chain sequence(s)	A: EVTLEQSPKELTAKEGEKVELNCVLRDSSCPLPSASTYWLRQKPGATKKESLSNGGRFVLTTNKTSKSSTLTITSAKPEDTATYICKAYPGNYCDGIYYYEGGGTKLTVKA
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                                          (00:01:59)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/211cca5ca1a8805/tmp/folded.pdb                (00:01:59)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:30)

• Minimal score value: -4.2465
• Maximal score value: 1.9979
• Average score: -1.0639
• Total score value: -118.0974

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	-2.4795
2	V	A	0.0000
3	T	A	-1.6048
4	L	A	0.0000
5	E	A	-2.5174
6	Q	A	-1.9612
7	S	A	-2.0641
8	P	A	-2.2961
9	K	A	-3.3490
10	E	A	-3.1178
11	L	A	-1.4569
12	T	A	-1.1125
13	A	A	0.0000
14	K	A	-3.9710
15	E	A	-4.2465
16	G	A	-3.0736
17	E	A	-3.7326
18	K	A	-3.3885
19	V	A	0.0000
20	E	A	-2.1878
21	L	A	0.0000
22	N	A	-1.3118
23	C	A	0.0000
24	V	A	-0.9749
25	L	A	0.0000
26	R	A	-2.2050
27	D	A	-1.6138
28	S	A	-1.3183
29	S	A	-1.3384
30	C	A	-1.0478
31	P	A	-0.7880
32	L	A	0.0000
33	P	A	-1.1214
34	S	A	-1.0205
35	A	A	-0.6336
36	S	A	-0.1682
37	T	A	0.1040
38	Y	A	0.7202
39	W	A	0.0000
40	L	A	-0.9409
41	R	A	-1.6158
42	Q	A	-2.0892
43	K	A	-1.9101
44	P	A	-0.9709
45	G	A	-0.9862
46	A	A	-1.4576
47	T	A	-1.4853
48	K	A	-2.7412
49	K	A	-2.6575
50	E	A	-2.3365
51	S	A	-1.0511
52	L	A	-0.4278
53	S	A	-0.6928
54	N	A	-1.2765
55	G	A	-1.1418
56	G	A	-0.9815
57	R	A	-0.9732
58	F	A	-0.2315
59	V	A	0.1709
60	L	A	0.1775
61	T	A	-0.2316
62	T	A	-0.9123
63	N	A	-1.9099
64	K	A	-2.5103
65	T	A	-1.4477
66	S	A	-1.2881
67	K	A	-1.6492
68	S	A	-1.2923
69	S	A	0.0000
70	T	A	-0.4088
71	L	A	0.0000
72	T	A	-0.9037
73	I	A	0.0000
74	T	A	-1.3994
75	S	A	-2.1760
76	A	A	0.0000
77	K	A	-2.9768
78	P	A	-2.3895
79	E	A	-2.2902
80	D	A	0.0000
81	T	A	-1.3617
82	A	A	0.0000
83	T	A	-1.6158
84	Y	A	0.0000
85	I	A	0.0000
86	C	A	0.0000
87	K	A	0.0677
88	A	A	0.0000
89	Y	A	0.9921
90	P	A	0.0000
91	G	A	-0.4163
92	N	A	-0.7147
93	Y	A	0.7583
94	C	A	0.0000
95	D	A	-1.6021
96	G	A	-0.2035
97	I	A	1.2534
98	Y	A	1.9979
99	Y	A	1.7151
100	Y	A	0.6333
101	E	A	-0.7236
102	G	A	-1.1358
103	G	A	-1.5400
104	G	A	-1.8009
105	T	A	0.0000
106	K	A	-2.8012
107	L	A	0.0000
108	T	A	-1.6857
109	V	A	0.0000
110	K	A	-3.1036
111	A	A	-2.1287

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	-1.1029	2.7959
4.5	-1.1771	2.7422
5.0	-1.2694	2.6844
5.5	-1.3584	2.6251
6.0	-1.4173	2.5654
6.5	-1.4205	2.5057
7.0	-1.3632	2.4465
7.5	-1.2663	2.3886
8.0	-1.151	2.3347
8.5	-1.0278	2.2896
9.0	-0.9008	2.2554