Project name: 3efcd91e32307ac

Chain sequence(s)	A: QVGIEKFPELAQRGYLKNHKIILEYNRNGRLHCNIHLQDLRRRELTFKQLAVAALSHARERRFAYQDSPDTLIRKFEEEGKRRVRTMSLEVQSLDAKEHA
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.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:32)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/3efcd91e32307ac/tmp/folded.pdb                (00:03:32)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:59)

• Minimal score value: -4.4871
• Maximal score value: 1.091
• Average score: -1.8585
• Total score value: -185.8458

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	Q	A	-0.1570
2	V	A	0.7897
3	G	A	0.3737
4	I	A	1.0910
5	E	A	-1.3031
6	K	A	-1.4551
7	F	A	-0.9128
8	P	A	-1.9134
9	E	A	-3.2328
10	L	A	-1.7648
11	A	A	-1.8579
12	Q	A	-2.7937
13	R	A	-3.1195
14	G	A	-2.2424
15	Y	A	-1.6933
16	L	A	-1.6827
17	K	A	-2.8451
18	N	A	-2.6113
19	H	A	0.0000
20	K	A	-2.2799
21	I	A	-1.0097
22	I	A	-0.1711
23	L	A	-0.4192
24	E	A	-1.2768
25	Y	A	-0.9267
26	N	A	-2.1645
27	R	A	-2.9356
28	N	A	-2.7512
29	G	A	-2.2474
30	R	A	-2.8999
31	L	A	-1.5973
32	H	A	-1.0873
33	C	A	0.0000
34	N	A	-0.9121
35	I	A	0.0000
36	H	A	-1.7348
37	L	A	0.0000
38	Q	A	-3.4830
39	D	A	-3.3091
40	L	A	0.0000
41	R	A	-4.4871
42	R	A	-4.1805
43	R	A	-3.6834
44	E	A	-3.3514
45	L	A	-2.0397
46	T	A	-1.3462
47	F	A	-1.7804
48	K	A	-1.9614
49	Q	A	-0.4335
50	L	A	0.0000
51	A	A	0.0000
52	V	A	0.1646
53	A	A	0.0000
54	A	A	0.0000
55	L	A	-0.5945
56	S	A	-1.0549
57	H	A	-1.8710
58	A	A	0.0000
59	R	A	-3.6112
60	E	A	-4.0633
61	R	A	-4.1546
62	R	A	-4.0999
63	F	A	-2.3771
64	A	A	-1.4155
65	Y	A	-1.1280
66	Q	A	-1.6641
67	D	A	-1.3756
68	S	A	-1.3091
69	P	A	-1.6898
70	D	A	-2.6452
71	T	A	-2.0478
72	L	A	0.0000
73	I	A	-2.4620
74	R	A	-3.4573
75	K	A	-2.9000
76	F	A	0.0000
77	E	A	-3.1598
78	E	A	-3.5759
79	E	A	-3.3402
80	G	A	-3.5779
81	K	A	-3.7949
82	R	A	-4.1186
83	R	A	-4.1448
84	V	A	-2.6838
85	R	A	-3.0920
86	T	A	-1.6428
87	M	A	0.0000
88	S	A	-0.7606
89	L	A	0.0000
90	E	A	-1.7886
91	V	A	0.0000
92	Q	A	-2.0375
93	S	A	-2.0407
94	L	A	-2.6494
95	D	A	-3.5710
96	A	A	-2.8335
97	K	A	-3.4425
98	E	A	-3.5785
99	H	A	-2.7232
100	A	A	-1.7336

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	-2.508	2.4187
4.5	-2.607	2.2512
5.0	-2.7329	2.055
5.5	-2.86	1.8749
6.0	-2.9583	1.7546
6.5	-3.0036	1.721
7.0	-2.993	1.7637
7.5	-2.9452	1.8494
8.0	-2.8792	1.9524
8.5	-2.8033	2.0606
9.0	-2.7185	2.1684