Project name: 10ac

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                                          (00:09:24)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/9b679a0b5d0629a/tmp/folded.pdb                (00:09:24)
[INFO]       Main:     Simulation completed successfully.                                          (00:11:47)

• Minimal score value: -4.0799
• Maximal score value: 0.0
• Average score: -2.0279
• Total score value: -210.9028

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	-1.7430
2	D	B	-2.7347
3	K	B	-3.3500
4	E	B	-3.3102
5	I	B	-1.9386
6	E	B	-2.9995
7	K	B	-3.4923
8	G	B	-2.2151
9	A	B	0.0000
10	I	B	0.0000
11	E	B	-2.3096
12	A	B	-1.3601
13	S	B	0.0000
14	I	B	-1.9918
15	N	B	-2.3323
16	A	B	-1.9807
17	M	B	0.0000
18	K	B	-3.6607
19	Q	B	-3.4137
20	D	B	-3.4781
21	L	B	0.0000
22	I	B	0.0000
23	S	B	-2.4011
24	E	B	-2.8488
25	A	B	0.0000
26	T	B	-1.3156
27	D	B	-1.6441
28	P	B	-1.3489
29	K	B	-2.3150
30	V	B	0.0000
31	K	B	-1.9581
32	A	B	-1.6989
33	V	B	0.0000
34	L	B	0.0000
35	K	B	-3.2729
36	D	B	-2.6105
37	A	B	0.0000
38	E	B	-3.1863
39	E	B	-3.9570
40	Q	B	-3.1506
41	L	B	0.0000
42	K	B	-3.7541
43	K	B	-3.6677
44	A	B	0.0000
45	K	B	-3.2141
46	S	B	-2.5578
47	I	B	0.0000
48	D	B	-3.2224
49	E	B	-3.2637
50	V	B	0.0000
51	I	B	-2.5351
52	K	B	-3.1725
53	V	B	-2.5939
54	L	B	0.0000
55	E	B	-3.4085
56	E	B	-3.2245
57	A	B	0.0000
58	A	B	0.0000
59	K	B	-3.8646
60	K	B	-3.4219
61	M	B	0.0000
62	K	B	-3.2610
63	K	B	-3.5005
64	S	B	-2.7711
65	G	B	0.0000
66	A	B	-1.9989
67	E	B	-2.7327
68	S	B	-2.3047
69	S	B	-1.8525
70	D	B	-2.8201
71	A	B	-1.9665
72	E	B	-2.7480
73	A	B	-2.5161
74	K	B	-2.5899
75	A	B	-1.5546
76	E	B	-1.4694
77	A	B	0.0000
78	E	B	-2.2040
79	S	B	-1.5877
80	V	B	0.0000
81	A	B	0.0000
82	K	B	-2.9793
83	T	B	-2.1024
84	I	B	0.0000
85	E	B	-3.5569
86	K	B	-3.3386
87	V	B	-2.0614
88	I	B	0.0000
89	E	B	-3.4865
90	S	B	-2.6457
91	L	B	0.0000
92	Q	B	-3.2103
93	D	B	-3.2581
94	L	B	-2.0216
95	K	B	-3.3225
96	K	B	-3.1693
97	L	B	-1.3635
98	K	B	0.0000
99	K	B	-4.0782
100	E	B	-3.5593
101	L	B	-1.9558
102	E	B	-3.6127
103	E	B	-4.0799
104	K	B	-3.3041

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	-2.26	0.0
4.5	-2.4327	0.0
5.0	-2.6511	0.0
5.5	-2.8659	0.0
6.0	-3.0168	0.0
6.5	-3.0549	0.1171
7.0	-2.9761	0.3266
7.5	-2.8176	0.5649
8.0	-2.6183	0.817
8.5	-2.3962	1.0785
9.0	-2.1554	1.3468