Project name: central_domain

Chain sequence(s)	A: HHQIIPVLSQQHPPTHTLQPHHHIPVVPAQQPVIPQQPMMPVPGQHSMTPIQHHQPNLPPPAQQPYQPQPVQPQPHQPMQPQPPVHPMQPLPPQPPLPPMFP
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]                                                (00:00:01)
[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 A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:41)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/475ef676b2374d0/tmp/folded.pdb                (00:00:41)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:10)

• Minimal score value: -2.4121
• Maximal score value: 3.1138
• Average score: -0.2748
• Total score value: -28.0335

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	H	A	-1.5418
2	H	A	-1.1865
3	Q	A	-0.3744
4	I	A	2.1732
5	I	A	3.1138
6	P	A	2.4749
7	V	A	3.0528
8	L	A	1.9790
9	S	A	-0.0990
10	Q	A	-1.4842
11	Q	A	-2.2547
12	H	A	-2.2248
13	P	A	-1.5989
14	P	A	-1.2422
15	T	A	-0.7451
16	H	A	-0.8622
17	T	A	-0.3002
18	L	A	0.3442
19	Q	A	-1.2205
20	P	A	-1.0626
21	H	A	-1.6461
22	H	A	-1.5921
23	H	A	-0.6628
24	I	A	1.6749
25	P	A	1.6830
26	V	A	2.9187
27	V	A	2.4245
28	P	A	0.4848
29	A	A	-0.1999
30	Q	A	-1.3357
31	Q	A	-0.8553
32	P	A	0.2471
33	V	A	1.8350
34	I	A	1.9436
35	P	A	0.2137
36	Q	A	-0.9585
37	Q	A	-1.1876
38	P	A	-0.4741
39	M	A	1.0411
40	M	A	1.4758
41	P	A	0.8901
42	V	A	1.3902
43	P	A	-0.0966
44	G	A	-0.9046
45	Q	A	-1.5342
46	H	A	-1.3587
47	S	A	-0.7398
48	M	A	0.6533
49	T	A	0.4561
50	P	A	0.4799
51	I	A	1.0054
52	Q	A	-1.2745
53	H	A	-1.9217
54	H	A	-2.1415
55	Q	A	-2.4121
56	P	A	-1.5931
57	N	A	-1.4015
58	L	A	-0.0769
59	P	A	-0.3406
60	P	A	-0.5567
61	P	A	-0.7428
62	A	A	-1.1803
63	Q	A	-1.7275
64	Q	A	-1.7737
65	P	A	-0.9511
66	Y	A	-0.2114
67	Q	A	-1.3592
68	P	A	-0.8263
69	Q	A	-1.2643
70	P	A	-0.6407
71	V	A	0.3855
72	Q	A	-1.1202
73	P	A	-1.1986
74	Q	A	-1.9867
75	P	A	-1.9726
76	H	A	-2.0015
77	Q	A	-1.9863
78	P	A	-1.0412
79	M	A	-0.3983
80	Q	A	-1.4410
81	P	A	-1.2767
82	Q	A	-1.3895
83	P	A	-0.8992
84	P	A	-0.1934
85	V	A	0.9859
86	H	A	-0.2745
87	P	A	-0.1538
88	M	A	0.4971
89	Q	A	-0.6762
90	P	A	0.0562
91	L	A	0.8850
92	P	A	-0.2296
93	P	A	-0.7012
94	Q	A	-1.0883
95	P	A	-0.6989
96	P	A	-0.0709
97	L	A	1.1480
98	P	A	0.8241
99	P	A	1.0097
100	M	A	1.9961
101	F	A	2.2271
102	P	A	0.9343

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 partially or entirely disordered. Average score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	1.4537	6.4791
4.5	1.4595	6.4791
5.0	1.4761	6.4791
5.5	1.5164	6.4791
6.0	1.5888	6.4791
6.5	1.6742	6.4791
7.0	1.7389	6.4791
7.5	1.7719	6.4791
8.0	1.7848	6.4791
8.5	1.7891	6.4791
9.0	1.7904	6.4791