Project name: h4A12-BAS-2-E-I97Q

Chain sequence(s)	A: EVTLEQSPKELTAKEGEKVELNCVLRDSSCPLPSASTYWLRQKPGATKKESLSNGGRFVLTTNKTSKSSTLTITSAKPEDTATYICKAYPGGYCDGQYYYEGGGTKLTVKA
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                                          (00:01:36)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/38ee0d851ae4598/tmp/folded.pdb                (00:01:36)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:06)

• Minimal score value: -4.2729
• Maximal score value: 1.4334
• Average score: -1.1133
• Total score value: -123.5785

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	-2.6639
2	V	A	0.0000
3	T	A	-1.8223
4	L	A	0.0000
5	E	A	-2.3346
6	Q	A	-1.7950
7	S	A	-1.9812
8	P	A	-2.3019
9	K	A	-3.3722
10	E	A	-3.2247
11	L	A	-1.5672
12	T	A	-1.1964
13	A	A	0.0000
14	K	A	-4.0245
15	E	A	-4.2729
16	G	A	-3.0757
17	E	A	-3.6922
18	K	A	-3.3761
19	V	A	0.0000
20	E	A	-2.2496
21	L	A	0.0000
22	N	A	-1.2329
23	C	A	0.0000
24	V	A	-0.9183
25	L	A	0.0000
26	R	A	-2.6414
27	D	A	-2.0368
28	S	A	-1.1575
29	S	A	-1.1271
30	C	A	0.0000
31	P	A	-0.9050
32	L	A	0.0000
33	P	A	-1.0055
34	S	A	-1.0231
35	A	A	-0.2605
36	S	A	0.0000
37	T	A	0.0001
38	Y	A	0.5356
39	W	A	0.0000
40	L	A	-0.9716
41	R	A	-1.6121
42	Q	A	-2.1863
43	K	A	-2.0636
44	P	A	-1.0801
45	G	A	-1.0332
46	A	A	-1.5109
47	T	A	-1.5185
48	K	A	-2.7654
49	K	A	-2.6497
50	E	A	-2.2954
51	S	A	-1.0039
52	L	A	-0.3880
53	S	A	-0.6714
54	N	A	-1.1453
55	G	A	-1.1011
56	G	A	-0.9502
57	R	A	-0.9254
58	F	A	-0.1443
59	V	A	0.3271
60	L	A	0.2592
61	T	A	-0.2123
62	T	A	-0.9684
63	N	A	-2.0341
64	K	A	-2.5599
65	T	A	-1.4887
66	S	A	-1.3227
67	K	A	-1.7437
68	S	A	-1.2849
69	S	A	0.0000
70	T	A	-0.3880
71	L	A	0.0000
72	T	A	-0.8731
73	I	A	0.0000
74	T	A	-1.3611
75	S	A	-2.1551
76	A	A	0.0000
77	K	A	-2.9302
78	P	A	-2.3182
79	E	A	-2.0639
80	D	A	0.0000
81	T	A	-1.3765
82	A	A	0.0000
83	T	A	-1.7123
84	Y	A	0.0000
85	I	A	-0.8188
86	C	A	0.0000
87	K	A	-0.3266
88	A	A	0.0000
89	Y	A	0.8805
90	P	A	0.0000
91	G	A	0.0356
92	G	A	0.1836
93	Y	A	0.9407
94	C	A	0.0000
95	D	A	-2.1184
96	G	A	-1.1665
97	Q	A	-0.0933
98	Y	A	1.4334
99	Y	A	0.8058
100	Y	A	0.0000
101	E	A	-1.5068
102	G	A	-1.3589
103	G	A	-1.6250
104	G	A	-1.8338
105	T	A	0.0000
106	K	A	-3.0181
107	L	A	0.0000
108	T	A	-1.7534
109	V	A	0.0000
110	K	A	-3.2296
111	A	A	-2.0629

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	-1.2122	2.1936
4.5	-1.2819	2.1478
5.0	-1.3689	2.0917
5.5	-1.4514	2.0314
6.0	-1.5019	1.9696
6.5	-1.496	1.9073
7.0	-1.4311	1.845
7.5	-1.3274	1.7831
8.0	-1.2055	1.7224
8.5	-1.0763	1.6651
9.0	-0.9443	1.6285