Project name: VIQLPMINNV02_Ca

Chain sequence(s)	B: SKEEIEKGAIEASINAMKQLISEATDPKVKAVLKEAEEKLKKAKSIDEVIKVLEEAAKKMKKLAAESTDPQAKAEAESVAKTIEKVIESLKKLKKELEEK
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with B chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:10:51)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ddbe063ff66db6/tmp/folded.pdb                 (00:10:51)
[INFO]       Main:     Simulation completed successfully.                                          (00:12:48)

• Minimal score value: -4.8345
• Maximal score value: 0.0
• Average score: -2.0103
• Total score value: -201.0314

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	-2.0040
2	K	B	-3.2390
3	E	B	-3.6489
4	E	B	-3.4603
5	I	B	-1.9679
6	E	B	-2.8664
7	K	B	-3.5470
8	G	B	-2.1856
9	A	B	0.0000
10	I	B	0.0000
11	E	B	-2.2853
12	A	B	-1.3192
13	S	B	0.0000
14	I	B	-1.8754
15	N	B	-1.8010
16	A	B	-1.1834
17	M	B	0.0000
18	K	B	-2.3190
19	Q	B	-2.2259
20	L	B	-1.6172
21	I	B	-1.7467
22	S	B	-1.6565
23	E	B	-2.3247
24	A	B	-1.6350
25	T	B	-1.2143
26	D	B	-1.6061
27	P	B	-1.3765
28	K	B	-2.1864
29	V	B	0.0000
30	K	B	-2.0911
31	A	B	-1.8651
32	V	B	0.0000
33	L	B	0.0000
34	K	B	-3.3674
35	E	B	-3.4236
36	A	B	0.0000
37	E	B	-3.2900
38	E	B	-4.1165
39	K	B	-3.3963
40	L	B	0.0000
41	K	B	-3.8160
42	K	B	-3.6182
43	A	B	-3.2851
44	K	B	-2.9089
45	S	B	-2.0871
46	I	B	0.0000
47	D	B	-1.8996
48	E	B	-2.1680
49	V	B	0.0000
50	I	B	0.0000
51	K	B	-2.7746
52	V	B	-2.3824
53	L	B	0.0000
54	E	B	-3.3388
55	E	B	-3.4844
56	A	B	0.0000
57	A	B	0.0000
58	K	B	-3.8814
59	K	B	-3.0602
60	M	B	0.0000
61	K	B	-3.2761
62	K	B	-3.3569
63	L	B	-2.5717
64	A	B	0.0000
65	A	B	-1.9439
66	E	B	-2.5330
67	S	B	-1.8920
68	T	B	-1.2737
69	D	B	-1.8021
70	P	B	-1.5135
71	Q	B	-2.0046
72	A	B	-1.9959
73	K	B	-2.2526
74	A	B	-1.3578
75	E	B	-1.3658
76	A	B	0.0000
77	E	B	-2.2641
78	S	B	-1.6894
79	V	B	0.0000
80	A	B	0.0000
81	K	B	-3.2050
82	T	B	-2.2326
83	I	B	0.0000
84	E	B	-3.8826
85	K	B	-3.4908
86	V	B	-2.2540
87	I	B	0.0000
88	E	B	-3.1814
89	S	B	-2.2822
90	L	B	0.0000
91	K	B	-3.3851
92	K	B	-3.5933
93	L	B	-2.5941
94	K	B	-3.5687
95	K	B	-4.8345
96	E	B	-4.7743
97	L	B	0.0000
98	E	B	-4.5935
99	E	B	-4.5924
100	K	B	-3.9274

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	-2.4028	0.963
4.5	-2.5384	0.8559
5.0	-2.7121	0.7466
5.5	-2.8751	0.6422
6.0	-2.9647	0.5512
6.5	-2.9356	0.48
7.0	-2.7892	0.4272
7.5	-2.5635	0.6294
8.0	-2.298	0.8817
8.5	-2.0155	1.1438
9.0	-1.7276	1.4129