Project name: 271

Chain sequence(s)	A: ASAPQLVRPEAQLVAELADALLADASLELSPAQAAEIAAAVLGPVLCLGDDATVAKIGAIIQAAFPALPPALVAKIAAVVHDWYTAFVAA
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.                                                (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:00)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:23)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8378f7efba91477/tmp/folded.pdb                (00:00:23)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:48)

• Minimal score value: -2.5609
• Maximal score value: 1.9577
• Average score: -0.449
• Total score value: -40.4121

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	A	A	-0.2001
2	S	A	-0.3886
3	A	A	-0.2879
4	P	A	-0.2854
5	Q	A	-0.3248
6	L	A	1.2833
7	V	A	1.0519
8	R	A	-1.3882
9	P	A	-1.6160
10	E	A	-2.3929
11	A	A	-1.5699
12	Q	A	-2.0107
13	L	A	-1.4444
14	V	A	-1.2400
15	A	A	-1.5169
16	E	A	-1.8924
17	L	A	0.0000
18	A	A	0.0000
19	D	A	-1.9723
20	A	A	-1.1565
21	L	A	0.0000
22	L	A	-0.7385
23	A	A	-0.4937
24	D	A	-0.7964
25	A	A	-0.5986
26	S	A	-0.8732
27	L	A	0.0000
28	E	A	-1.8658
29	L	A	-1.0146
30	S	A	-0.9508
31	P	A	-1.1620
32	A	A	-1.0197
33	Q	A	-1.7799
34	A	A	0.0000
35	A	A	-1.4725
36	E	A	-2.0829
37	I	A	0.0000
38	A	A	0.0000
39	A	A	-0.8312
40	A	A	-0.3673
41	V	A	0.0000
42	L	A	0.0000
43	G	A	-0.1040
44	P	A	0.2198
45	V	A	0.0000
46	L	A	0.7170
47	C	A	0.5272
48	L	A	-0.4462
49	G	A	-0.8131
50	D	A	-2.2842
51	D	A	-2.5609
52	A	A	-1.2161
53	T	A	-0.7291
54	V	A	0.3874
55	A	A	0.1549
56	K	A	-0.6800
57	I	A	0.0000
58	G	A	-0.1361
59	A	A	-0.0593
60	I	A	0.1362
61	I	A	0.0000
62	Q	A	-0.3237
63	A	A	0.0316
64	A	A	-0.0790
65	F	A	-0.0342
66	P	A	-0.1563
67	A	A	0.0170
68	L	A	0.1539
69	P	A	-0.1176
70	P	A	-0.3864
71	A	A	-0.1716
72	L	A	-0.3681
73	V	A	0.0000
74	A	A	-0.2014
75	K	A	-0.7562
76	I	A	0.0000
77	A	A	0.0000
78	A	A	-0.3713
79	V	A	-0.4948
80	V	A	0.0000
81	H	A	-0.8008
82	D	A	-1.5618
83	W	A	0.0000
84	Y	A	0.0000
85	T	A	-0.1278
86	A	A	0.4372
87	F	A	1.3477
88	V	A	1.9577
89	A	A	1.1603
90	A	A	0.7189

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	0.7502	3.2885
4.5	0.6661	3.2885
5.0	0.5592	3.2885
5.5	0.4426	3.2885
6.0	0.3291	3.2885
6.5	0.23	3.2885
7.0	0.152	3.2885
7.5	0.0935	3.2885
8.0	0.0486	3.2885
8.5	0.0154	3.3254
9.0	-0.0037	3.3634