Project name: 388

Chain sequence(s)	A: AILVEEKSNSDSIIHSLSSSLQAIKSQLISLLQQESDVEVLPCSLSSIIPVKFKGQEFILTLEQSGNDIIIKYTPCGDVPDSIISEFKTLLQQLASKLEA
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:55)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/1bf0642e4c533cc/tmp/folded.pdb                (00:01:55)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:31)

• Minimal score value: -3.2474
• Maximal score value: 2.6861
• Average score: -0.902
• Total score value: -90.2021

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	-0.5088
2	I	A	-0.3071
3	L	A	0.0830
4	V	A	-1.1167
5	E	A	-2.6260
6	E	A	-3.0843
7	K	A	-2.1301
8	S	A	-1.9450
9	N	A	-1.9888
10	S	A	-1.0025
11	D	A	-0.3536
12	S	A	0.6320
13	I	A	2.5566
14	I	A	2.6861
15	H	A	0.7959
16	S	A	0.1476
17	L	A	-0.5146
18	S	A	-0.7746
19	S	A	-0.7556
20	S	A	-0.7387
21	L	A	0.0000
22	Q	A	-1.4597
23	A	A	-0.8342
24	I	A	-0.4833
25	K	A	-0.7528
26	S	A	-0.7437
27	Q	A	-0.8991
28	L	A	0.0000
29	I	A	-0.5488
30	S	A	-0.8707
31	L	A	-1.0056
32	L	A	0.0000
33	Q	A	-2.4526
34	Q	A	-2.4494
35	E	A	-2.3641
36	S	A	-2.2720
37	D	A	-3.2474
38	V	A	0.0000
39	E	A	-3.1069
40	V	A	-0.8762
41	L	A	-0.2885
42	P	A	-0.0170
43	C	A	0.4896
44	S	A	0.2255
45	L	A	0.8102
46	S	A	-0.0187
47	S	A	0.0000
48	I	A	0.8176
49	I	A	0.0000
50	P	A	-0.0237
51	V	A	0.0000
52	K	A	-2.3760
53	F	A	0.0000
54	K	A	-2.9347
55	G	A	-2.1712
56	Q	A	-1.8262
57	E	A	-2.0045
58	F	A	0.0000
59	I	A	0.2527
60	L	A	0.0000
61	T	A	0.0000
62	L	A	0.0000
63	E	A	-0.7200
64	Q	A	-1.4198
65	S	A	-1.1237
66	G	A	-1.5019
67	N	A	-1.8320
68	D	A	-1.1869
69	I	A	-0.4120
70	I	A	-0.3974
71	I	A	0.0000
72	K	A	-1.3586
73	Y	A	0.0000
74	T	A	-1.0351
75	P	A	-1.1867
76	C	A	-0.7509
77	G	A	-1.4384
78	D	A	-2.3567
79	V	A	0.0000
80	P	A	-1.4818
81	D	A	-2.2625
82	S	A	-1.4615
83	I	A	-1.3825
84	I	A	-1.3972
85	S	A	-1.5789
86	E	A	-2.2365
87	F	A	0.0000
88	K	A	-2.2792
89	T	A	-1.4801
90	L	A	-1.2520
91	L	A	0.0000
92	Q	A	-1.9110
93	Q	A	-1.9180
94	L	A	0.0000
95	A	A	0.0000
96	S	A	-1.6793
97	K	A	-2.0190
98	L	A	-1.5080
99	E	A	-2.0714
100	A	A	-1.1865

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	-0.6415	3.3029
4.5	-0.7337	3.2807
5.0	-0.8512	3.2648
5.5	-0.9743	3.2673
6.0	-1.0816	3.2929
6.5	-1.1563	3.3252
7.0	-1.1955	3.3425
7.5	-1.2089	3.3418
8.0	-1.2074	3.3327
8.5	-1.1959	3.3239
9.0	-1.1746	3.3187