Project name: dcbc1d24ed4ace5

Chain sequence(s)	A: MEQGQDTPWTQSTEHTNIQKRGSGQQTQRLEHPNSTRLMDHYLRIMSPVGMHKQIAYWKQWLSLKNPTQGSLKTRVLKRWKLFNKQGWIN
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 partially or entirely disordered. Average 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                                          (00:02:23)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/dcbc1d24ed4ace5/tmp/folded.pdb                (00:02:23)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:54)

• Minimal score value: -3.3463
• Maximal score value: 2.1798
• Average score: -1.1299
• Total score value: -101.6874

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	M	A	-0.8926
2	E	A	-2.8795
3	Q	A	-2.6992
4	G	A	-2.5422
5	Q	A	-2.9049
6	D	A	-2.9696
7	T	A	-1.5179
8	P	A	-0.7933
9	W	A	0.2408
10	T	A	-0.7518
11	Q	A	-1.5842
12	S	A	-1.0322
13	T	A	-1.2360
14	E	A	-2.4078
15	H	A	-2.3369
16	T	A	-2.1382
17	N	A	-2.2228
18	I	A	-1.2300
19	Q	A	-2.6677
20	K	A	-3.3463
21	R	A	-3.1607
22	G	A	-2.3731
23	S	A	-2.7933
24	G	A	-2.7882
25	Q	A	-2.5120
26	Q	A	-2.3280
27	T	A	-1.6482
28	Q	A	-2.4334
29	R	A	-2.4723
30	L	A	-1.0462
31	E	A	-2.5832
32	H	A	-2.5378
33	P	A	-2.1895
34	N	A	-2.6971
35	S	A	-1.9055
36	T	A	-1.9830
37	R	A	-2.5536
38	L	A	-0.9831
39	M	A	-0.4206
40	D	A	-1.7750
41	H	A	-0.5902
42	Y	A	1.1471
43	L	A	0.8513
44	R	A	-0.0934
45	I	A	2.1798
46	M	A	2.1015
47	S	A	1.2223
48	P	A	0.5605
49	V	A	1.0864
50	G	A	0.2281
51	M	A	0.6896
52	H	A	-0.6536
53	K	A	-1.4374
54	Q	A	-0.8295
55	I	A	0.0694
56	A	A	-0.4526
57	Y	A	0.4520
58	W	A	0.3987
59	K	A	-1.2049
60	Q	A	-0.7942
61	W	A	0.3914
62	L	A	-0.3805
63	S	A	-0.7178
64	L	A	0.1006
65	K	A	-1.5016
66	N	A	-1.4372
67	P	A	-0.9782
68	T	A	-1.2295
69	Q	A	-1.9025
70	G	A	-1.6661
71	S	A	-1.1307
72	L	A	-0.8656
73	K	A	-1.6827
74	T	A	-1.2494
75	R	A	-1.7164
76	V	A	0.0481
77	L	A	0.1385
78	K	A	-1.6530
79	R	A	-1.3062
80	W	A	0.1260
81	K	A	-1.2093
82	L	A	0.1037
83	F	A	0.0341
84	N	A	-1.2359
85	K	A	-2.0076
86	Q	A	-1.4584
87	G	A	-0.9721
88	W	A	0.6346
89	I	A	0.3030
90	N	A	-1.1015

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	-1.0799	3.4838
4.5	-1.1225	3.4849
5.0	-1.1674	3.4882
5.5	-1.1944	3.4978
6.0	-1.1884	3.5223
6.5	-1.1419	3.5708
7.0	-1.0565	3.6421
7.5	-0.9431	3.7261
8.0	-0.8145	3.8152
8.5	-0.6775	3.906
9.0	-0.5333	3.9968