Project name: asyn_WT_1-103_c0361

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.                                                (00:00:00)
[INFO]       runJob:   FoldX not utilized. Treating input pdb file as it was already optimized.    (00:00:00)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:01)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/84c1634a1b2c248/tmp/folded.pdb                (00:00:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:26)

• Minimal score value: -3.4848
• Maximal score value: 3.142
• Average score: -0.3259
• Total score value: -33.5704

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	0.7492
2	D	A	-0.1725
3	V	A	2.0800
4	F	A	2.6190
5	M	A	0.9586
6	K	A	0.0234
7	G	A	-0.1876
8	L	A	0.2183
9	S	A	-0.6688
10	K	A	-2.1018
11	A	A	-1.5705
12	K	A	-2.6379
13	E	A	-2.5869
14	G	A	-1.0582
15	V	A	0.1842
16	V	A	0.4633
17	A	A	0.1856
18	A	A	-0.3180
19	A	A	-1.0969
20	E	A	-2.3557
21	K	A	-2.3270
22	T	A	-2.1117
23	K	A	-2.5679
24	Q	A	-1.8108
25	G	A	-0.6752
26	V	A	0.7543
27	A	A	-0.5334
28	E	A	-2.4053
29	A	A	-1.1678
30	A	A	-1.1078
31	G	A	-1.3110
32	K	A	-1.9379
33	T	A	-1.8621
34	K	A	-3.2560
35	E	A	-2.6139
36	G	A	-1.1275
37	V	A	0.9022
38	L	A	1.6700
39	Y	A	2.3876
40	V	A	1.8540
41	G	A	0.2166
42	S	A	-0.6962
43	K	A	-1.7121
44	T	A	-1.4100
45	K	A	-1.3246
46	E	A	-1.3731
47	G	A	-0.0075
48	V	A	1.3518
49	V	A	1.9118
50	H	A	0.7312
51	G	A	0.6962
52	V	A	1.7252
53	A	A	0.4683
54	T	A	0.0855
55	V	A	0.6151
56	A	A	-0.2080
57	E	A	-2.1962
58	K	A	-2.6764
59	T	A	-2.6790
60	K	A	-3.4848
61	E	A	-3.0457
62	Q	A	-1.6908
63	V	A	0.5225
64	T	A	0.3514
65	N	A	-0.1940
66	V	A	0.9629
67	G	A	0.0991
68	G	A	0.2738
69	A	A	1.2086
70	V	A	2.5928
71	V	A	3.1420
72	T	A	2.0091
73	G	A	1.5287
74	V	A	2.6447
75	T	A	1.9538
76	A	A	1.9216
77	V	A	1.7771
78	A	A	0.2291
79	Q	A	-1.0649
80	K	A	-1.4526
81	T	A	-0.2196
82	V	A	0.6322
83	E	A	-0.8633
84	G	A	-0.4102
85	A	A	-0.1893
86	G	A	0.1743
87	S	A	0.1731
88	I	A	1.2535
89	A	A	0.4804
90	A	A	0.1464
91	A	A	0.6496
92	T	A	0.3661
93	G	A	0.4378
94	F	A	1.3307
95	V	A	0.8789
96	K	A	-1.4534
97	K	A	-2.5515
98	D	A	-2.8556
99	Q	A	-2.3735
100	L	A	-0.6579
101	G	A	-1.4126
102	K	A	-2.3403
103	N	A	-2.0488

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	-0.2235	5.2071
4.5	-0.3111	5.1003
5.0	-0.418	4.9843
5.5	-0.5152	4.8692
6.0	-0.5685	4.7646
6.5	-0.5508	4.6787
7.0	-0.4621	4.6117
7.5	-0.3282	4.5575
8.0	-0.1732	4.5147
8.5	-0.0077	4.4909
9.0	0.1638	4.4981