Project name: HS_TRIM1_pH

Chain sequence(s)	A: KVFDENYEQDKELLEQLYEQAKKEKDSEAKEDYIEDIKEFSEIQKKTYTRIAKEVPKELAEKLKKYAEDLVKYAKELIEKI
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[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                                          (00:02:18)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a496bfb46c87d1e/tmp/folded.pdb                (00:02:18)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:48)

• Minimal score value: -4.4152
• Maximal score value: 0.0
• Average score: -2.549
• Total score value: -206.4701

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	K	A	-1.4742
2	V	A	-0.1194
3	F	A	-0.8965
4	D	A	-2.2099
5	E	A	-3.2821
6	N	A	-3.1326
7	Y	A	-2.6948
8	E	A	-3.8451
9	Q	A	-3.9179
10	D	A	-2.8434
11	K	A	-3.0833
12	E	A	-3.4904
13	L	A	-1.9436
14	L	A	0.0000
15	E	A	-2.7235
16	Q	A	-2.5169
17	L	A	-1.8402
18	Y	A	-2.5158
19	E	A	-3.4055
20	Q	A	-2.9268
21	A	A	0.0000
22	K	A	-3.8913
23	K	A	-3.9806
24	E	A	-4.0553
25	K	A	-3.7269
26	D	A	-3.8003
27	S	A	-3.1434
28	E	A	-3.7881
29	A	A	-3.4193
30	K	A	-4.0559
31	E	A	-4.2148
32	D	A	-4.3974
33	Y	A	-3.4377
34	I	A	-3.2221
35	E	A	-4.4152
36	D	A	-4.1469
37	I	A	0.0000
38	K	A	-3.9079
39	E	A	-3.7227
40	F	A	-2.0606
41	S	A	0.0000
42	E	A	-3.0280
43	I	A	-1.0701
44	Q	A	-1.6076
45	K	A	-2.7540
46	K	A	-2.2395
47	T	A	-1.3499
48	Y	A	0.0000
49	T	A	-2.8831
50	R	A	-3.0828
51	I	A	-1.8617
52	A	A	0.0000
53	K	A	-3.5323
54	E	A	-2.9717
55	V	A	-2.1812
56	P	A	-2.2798
57	K	A	-3.6666
58	E	A	-3.4044
59	L	A	-2.8252
60	A	A	0.0000
61	E	A	-4.3889
62	K	A	-3.4795
63	L	A	0.0000
64	K	A	-4.2767
65	K	A	-3.9592
66	Y	A	-2.9761
67	A	A	0.0000
68	E	A	-3.6255
69	D	A	-2.6986
70	L	A	0.0000
71	V	A	-2.6641
72	K	A	-2.8198
73	Y	A	-2.1093
74	A	A	0.0000
75	K	A	-3.1494
76	E	A	-3.0674
77	L	A	0.0000
78	I	A	-2.4924
79	E	A	-3.0019
80	K	A	-2.8324
81	I	A	-1.9427

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	-2.5096	0.0
4.5	-2.7427	0.0
5.0	-3.0614	0.0
5.5	-3.3972	0.0
6.0	-3.6668	0.0
6.5	-3.8021	0.0
7.0	-3.7838	0.0
7.5	-3.6493	0.0
8.0	-3.4532	0.0
8.5	-3.2288	0.0
9.0	-2.9877	0.0669