Project name: 10acnoCa

Chain sequence(s)	B: SDKEIEKGAIEASINAMKQDLISEATDPKVKAVLKDAEEQLKKAKSIDEVIKVLEEAAKKMKKSGAESSDAEAKAEAESVAKTIEKVIESLQDLKKLKKELEEK
Selected Chain(s)	B
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 B 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                                          (00:07:41)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/88bd175af8dd3b8/tmp/folded.pdb                (00:07:41)
[INFO]       Main:     Simulation completed successfully.                                          (00:09:36)

• Minimal score value: -4.2067
• Maximal score value: 0.0
• Average score: -2.1606
• Total score value: -224.6992

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	B	-2.0487
2	D	B	-3.6894
3	K	B	-3.8717
4	E	B	-3.6410
5	I	B	-2.2626
6	E	B	-3.1622
7	K	B	-3.7530
8	G	B	-2.3508
9	A	B	0.0000
10	I	B	-2.4825
11	E	B	-2.5794
12	A	B	-1.4962
13	S	B	0.0000
14	I	B	-2.1017
15	N	B	-2.4928
16	A	B	-2.0148
17	M	B	0.0000
18	K	B	-3.5468
19	Q	B	-3.3965
20	D	B	-3.4132
21	L	B	-2.3971
22	I	B	0.0000
23	S	B	-2.3564
24	E	B	-2.8467
25	A	B	-1.7159
26	T	B	-1.3622
27	D	B	-1.9067
28	P	B	-1.4295
29	K	B	-2.3409
30	V	B	0.0000
31	K	B	-1.9788
32	A	B	-1.5808
33	V	B	0.0000
34	L	B	0.0000
35	K	B	-2.6633
36	D	B	-2.2466
37	A	B	0.0000
38	E	B	-2.9161
39	E	B	-3.7616
40	Q	B	-2.9790
41	L	B	0.0000
42	K	B	-3.7589
43	K	B	-3.5465
44	A	B	-3.3554
45	K	B	-3.0256
46	S	B	-2.2589
47	I	B	0.0000
48	D	B	-2.6971
49	E	B	-2.6027
50	V	B	0.0000
51	I	B	-2.3371
52	K	B	-3.0986
53	V	B	0.0000
54	L	B	0.0000
55	E	B	-3.6252
56	E	B	-3.4968
57	A	B	0.0000
58	A	B	0.0000
59	K	B	-4.0107
60	K	B	-3.5682
61	M	B	0.0000
62	K	B	-3.6042
63	K	B	-3.6760
64	S	B	-2.9360
65	G	B	0.0000
66	A	B	-2.3231
67	E	B	-2.7677
68	S	B	-2.5084
69	S	B	-1.8593
70	D	B	-2.8512
71	A	B	-1.9909
72	E	B	-2.8235
73	A	B	-2.6253
74	K	B	-2.8114
75	A	B	-1.8205
76	E	B	-1.8914
77	A	B	0.0000
78	E	B	-2.6888
79	S	B	-1.7100
80	V	B	-1.5323
81	A	B	0.0000
82	K	B	-2.9338
83	T	B	-1.9431
84	I	B	0.0000
85	E	B	-3.2344
86	K	B	-3.1320
87	V	B	-1.7463
88	I	B	0.0000
89	E	B	-3.3188
90	S	B	-2.4927
91	L	B	0.0000
92	Q	B	-2.9995
93	D	B	-3.1370
94	L	B	-1.8638
95	K	B	-2.8355
96	K	B	-3.0462
97	L	B	-1.3958
98	K	B	-2.6976
99	K	B	-4.2067
100	E	B	-3.6403
101	L	B	-2.2090
102	E	B	-3.8374
103	E	B	-4.1219
104	K	B	-3.3208

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	-2.3679	0.0
4.5	-2.5502	0.0
5.0	-2.7822	0.0
5.5	-3.0137	0.0
6.0	-3.1813	0.0
6.5	-3.2345	0.0
7.0	-3.166	0.0497
7.5	-3.0102	0.298
8.0	-2.8072	0.5684
8.5	-2.5769	0.8523
9.0	-2.3243	1.1454