Project name: VIQLPMINNV02

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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with B chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[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                                          (00:09:26)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/51d9accbc41a99d/tmp/folded.pdb                (00:09:26)
[INFO]       Main:     Simulation completed successfully.                                          (00:11:54)

• Minimal score value: -4.5782
• Maximal score value: 0.0
• Average score: -2.0939
• Total score value: -209.3863

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	-2.1125
2	K	B	-3.5073
3	E	B	-3.7668
4	E	B	-3.5172
5	I	B	-1.9023
6	E	B	-2.8909
7	K	B	-3.6367
8	G	B	-2.1673
9	A	B	0.0000
10	I	B	0.0000
11	E	B	-2.1071
12	A	B	-1.2843
13	S	B	0.0000
14	I	B	-2.0852
15	N	B	-1.9183
16	A	B	-1.2785
17	M	B	0.0000
18	K	B	-2.6217
19	Q	B	-2.3940
20	L	B	-1.7537
21	I	B	-1.8472
22	S	B	-1.7558
23	E	B	-2.3944
24	A	B	0.0000
25	T	B	-1.2045
26	D	B	-1.5652
27	P	B	-1.3696
28	K	B	-2.1690
29	V	B	0.0000
30	K	B	-2.0552
31	A	B	-1.6919
32	V	B	0.0000
33	L	B	0.0000
34	K	B	-3.0104
35	E	B	-2.7756
36	A	B	0.0000
37	E	B	-3.1441
38	E	B	-3.9563
39	K	B	-3.4040
40	L	B	0.0000
41	K	B	-3.8334
42	K	B	-3.6762
43	A	B	-3.3414
44	K	B	-2.9806
45	S	B	-2.1917
46	I	B	0.0000
47	D	B	-2.1689
48	E	B	-2.3953
49	V	B	0.0000
50	I	B	-2.4231
51	K	B	-2.9207
52	V	B	-2.3941
53	L	B	0.0000
54	E	B	-3.7363
55	E	B	-3.2121
56	A	B	0.0000
57	A	B	0.0000
58	K	B	-3.8180
59	K	B	-2.8849
60	M	B	0.0000
61	K	B	-3.5809
62	K	B	-3.3696
63	L	B	-2.5689
64	A	B	0.0000
65	A	B	-2.0011
66	E	B	-2.5834
67	S	B	-2.0307
68	T	B	-1.4592
69	D	B	-2.2246
70	P	B	-1.7243
71	Q	B	-2.1684
72	A	B	-2.1935
73	K	B	-2.4960
74	A	B	-1.5426
75	E	B	-1.6399
76	A	B	0.0000
77	E	B	-2.6905
78	S	B	-1.8845
79	V	B	0.0000
80	A	B	0.0000
81	K	B	-3.2404
82	T	B	-2.2349
83	I	B	0.0000
84	E	B	-3.8520
85	K	B	-3.5479
86	V	B	-2.4118
87	I	B	0.0000
88	E	B	-3.6611
89	S	B	-2.5387
90	L	B	0.0000
91	K	B	-3.6458
92	K	B	-3.6550
93	L	B	-2.4199
94	K	B	-3.5948
95	K	B	-4.5782
96	E	B	-4.1808
97	L	B	-3.8510
98	E	B	-4.3845
99	E	B	-4.3727
100	K	B	-3.7950

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	-2.5359	0.8968
4.5	-2.6656	0.7488
5.0	-2.8398	0.595
5.5	-3.0123	0.4459
6.0	-3.1175	0.3115
6.5	-3.1027	0.1979
7.0	-2.9631	0.3159
7.5	-2.7347	0.5683
8.0	-2.4594	0.8339
8.5	-2.1628	1.1092
9.0	-1.8575	1.3905