Project name: asyn_WT_1-103_c0433

Chain sequence(s)	A: MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKN
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	No
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]       runJob:   FoldX not utilized. Treating input pdb file as it was already optimized.    (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:01)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b536743635427bc/tmp/folded.pdb                (00:00:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:27)

• Minimal score value: -3.6045
• Maximal score value: 3.197
• Average score: -0.4319
• Total score value: -44.49

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	1.0106
2	D	A	0.1531
3	V	A	1.8603
4	F	A	1.9765
5	M	A	0.4409
6	K	A	-0.7940
7	G	A	-0.8736
8	L	A	-0.4006
9	S	A	-1.1820
10	K	A	-2.1480
11	A	A	-1.4490
12	K	A	-2.3367
13	E	A	-2.0104
14	G	A	-1.1414
15	V	A	1.6268
16	V	A	1.8635
17	A	A	1.2344
18	A	A	0.0856
19	A	A	-1.1127
20	E	A	-2.5183
21	K	A	-2.8450
22	T	A	-2.4217
23	K	A	-2.3191
24	Q	A	-1.5472
25	G	A	-0.6082
26	V	A	0.5846
27	A	A	-0.5971
28	E	A	-1.4779
29	A	A	-0.9201
30	A	A	-0.4303
31	G	A	-0.7023
32	K	A	-1.3969
33	T	A	-1.9679
34	K	A	-2.4192
35	E	A	-3.0334
36	G	A	-1.3834
37	V	A	-0.0345
38	L	A	1.3184
39	Y	A	2.0299
40	V	A	1.8704
41	G	A	0.2896
42	S	A	-0.3807
43	K	A	-0.4480
44	T	A	-0.4492
45	K	A	-0.4296
46	E	A	-2.2594
47	G	A	-2.5972
48	V	A	-1.5970
49	V	A	-2.1865
50	H	A	-1.7059
51	G	A	-0.6733
52	V	A	1.2472
53	A	A	1.2124
54	T	A	0.7639
55	V	A	1.2333
56	A	A	-0.3788
57	E	A	-2.3026
58	K	A	-3.1546
59	T	A	-2.8852
60	K	A	-3.6045
61	E	A	-3.0635
62	Q	A	-1.8431
63	V	A	0.5856
64	T	A	0.0119
65	N	A	-0.2943
66	V	A	0.6641
67	G	A	-0.5985
68	G	A	0.2562
69	A	A	2.0631
70	V	A	3.1970
71	V	A	3.0172
72	T	A	1.5561
73	G	A	1.7282
74	V	A	3.0493
75	T	A	2.1684
76	A	A	1.6388
77	V	A	2.1693
78	A	A	-0.0405
79	Q	A	-1.4455
80	K	A	-1.5905
81	T	A	-0.6211
82	V	A	0.0796
83	E	A	-1.2358
84	G	A	-1.0034
85	A	A	-0.1428
86	G	A	-0.2560
87	S	A	0.4745
88	I	A	1.8307
89	A	A	0.9906
90	A	A	0.4880
91	A	A	0.0962
92	T	A	-0.0512
93	G	A	0.7178
94	F	A	1.9728
95	V	A	0.9589
96	K	A	-1.9912
97	K	A	-3.1865
98	D	A	-3.1525
99	Q	A	-2.3305
100	L	A	-0.9239
101	G	A	-1.8336
102	K	A	-2.2680
103	N	A	-2.0099

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	-0.3184	4.1559
4.5	-0.3968	4.1229
5.0	-0.4909	4.0801
5.5	-0.572	4.0399
6.0	-0.6067	4.0207
6.5	-0.5727	4.0431
7.0	-0.4743	4.1126
7.5	-0.3356	4.2131
8.0	-0.178	4.3273
8.5	-0.0112	4.4462
9.0	0.1608	4.5661