Project name: hb70

Chain sequence(s)	A: SSIEEVEKMLKEMIEEVGCILEKGESSQTILDKVKEMIEKILEKVKCDGQKESMIEEVRKMLEKMIEEVGCKLEAGESSEEILKFVEKMAKEILEKVKCESESEKGKK
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.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:06:01)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5ce79d86bebb4b7/tmp/folded.pdb                (00:06:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:07:18)

• Minimal score value: -4.4808
• Maximal score value: 0.0
• Average score: -2.2002
• Total score value: -237.6207

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	S	A	-1.2257
2	S	A	-1.4546
3	I	A	-2.1406
4	E	A	-3.2211
5	E	A	-3.2146
6	V	A	0.0000
7	E	A	-3.8791
8	K	A	-3.9625
9	M	A	-3.1005
10	L	A	0.0000
11	K	A	-4.1687
12	E	A	-3.8615
13	M	A	0.0000
14	I	A	-2.5491
15	E	A	-3.0244
16	E	A	-2.4965
17	V	A	0.0000
18	G	A	0.0000
19	C	A	-1.6290
20	I	A	0.0000
21	L	A	-2.2846
22	E	A	-3.1952
23	K	A	-3.1390
24	G	A	-2.5593
25	E	A	-2.6893
26	S	A	-1.5526
27	S	A	-1.6843
28	Q	A	-1.9318
29	T	A	-1.7277
30	I	A	0.0000
31	L	A	-1.8367
32	D	A	-2.7978
33	K	A	-2.6040
34	V	A	0.0000
35	K	A	-3.2428
36	E	A	-3.7465
37	M	A	-3.0073
38	I	A	0.0000
39	E	A	-4.1319
40	K	A	-3.7526
41	I	A	0.0000
42	L	A	0.0000
43	E	A	-3.4847
44	K	A	-2.6924
45	V	A	0.0000
46	K	A	-3.3794
47	C	A	-1.2990
48	D	A	-1.8233
49	G	A	-1.8962
50	Q	A	-2.6109
51	K	A	-3.7063
52	E	A	-3.6792
53	S	A	-2.6582
54	M	A	0.0000
55	I	A	-3.4593
56	E	A	-4.1285
57	E	A	-3.5480
58	V	A	0.0000
59	R	A	-3.9410
60	K	A	-3.9386
61	M	A	-2.7754
62	L	A	0.0000
63	E	A	-3.4336
64	K	A	-3.3074
65	M	A	0.0000
66	I	A	-2.0448
67	E	A	-2.6704
68	E	A	-2.1905
69	V	A	0.0000
70	G	A	0.0000
71	C	A	-0.9994
72	K	A	-1.6311
73	L	A	-1.7270
74	E	A	-2.0436
75	A	A	-1.3151
76	G	A	-1.5747
77	E	A	-2.2183
78	S	A	-1.8341
79	S	A	-2.1061
80	E	A	-2.9103
81	E	A	-2.5747
82	I	A	0.0000
83	L	A	-1.7503
84	K	A	-2.3828
85	F	A	-1.9364
86	V	A	0.0000
87	E	A	-3.1610
88	K	A	-3.2706
89	M	A	-2.6383
90	A	A	0.0000
91	K	A	-4.1693
92	E	A	-3.9588
93	I	A	0.0000
94	L	A	-2.7355
95	E	A	-3.3556
96	K	A	-2.5497
97	V	A	0.0000
98	K	A	-2.3601
99	C	A	-1.6334
100	E	A	-2.7928
101	S	A	-2.9422
102	E	A	-3.6102
103	S	A	-3.1225
104	E	A	-4.4808
105	K	A	-4.4721
106	G	A	-3.6160
107	K	A	-3.9647
108	K	A	-3.3048

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	-2.1612	0.9858
4.5	-2.3541	0.8316
5.0	-2.621	0.5699
5.5	-2.9065	0.2284
6.0	-3.1391	0.0
6.5	-3.257	0.0
7.0	-3.24	0.0
7.5	-3.119	0.0
8.0	-2.9413	0.0
8.5	-2.7385	0.0
9.0	-2.5254	0.0