Project name: asyn_WT_1-103_c0001

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]                                                (00:00:01)
[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.                                                (00:00:01)
[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/380f99646db09fb/tmp/folded.pdb                (00:00:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:28)

• Minimal score value: -3.2939
• Maximal score value: 2.5982
• Average score: -0.455
• Total score value: -46.8683

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	1.1111
2	D	A	0.2317
3	V	A	2.4404
4	F	A	2.5982
5	M	A	0.9417
6	K	A	-1.0855
7	G	A	-1.6682
8	L	A	-1.9522
9	S	A	-2.1454
10	K	A	-2.6505
11	A	A	-2.0189
12	K	A	-2.4562
13	E	A	-2.5080
14	G	A	-0.8822
15	V	A	1.4100
16	V	A	2.0325
17	A	A	1.1989
18	A	A	0.0438
19	A	A	-0.5190
20	E	A	-2.8951
21	K	A	-3.2566
22	T	A	-2.7313
23	K	A	-2.9793
24	Q	A	-2.0549
25	G	A	-0.8187
26	V	A	0.6177
27	A	A	-0.2547
28	E	A	-1.7713
29	A	A	-1.0428
30	A	A	-0.4500
31	G	A	-1.0936
32	K	A	-1.6414
33	T	A	-1.8119
34	K	A	-2.9755
35	E	A	-2.8002
36	G	A	-1.2450
37	V	A	0.7518
38	L	A	1.9461
39	Y	A	1.4799
40	V	A	2.1277
41	G	A	0.2159
42	S	A	-1.2444
43	K	A	-2.2404
44	T	A	-2.0506
45	K	A	-1.4712
46	E	A	-1.8887
47	G	A	-0.1906
48	V	A	1.6427
49	V	A	1.2546
50	H	A	0.3346
51	G	A	0.8018
52	V	A	1.7158
53	A	A	0.4551
54	T	A	-0.3307
55	V	A	-0.6389
56	A	A	-1.3312
57	E	A	-2.8826
58	K	A	-2.9189
59	T	A	-2.4553
60	K	A	-3.2939
61	E	A	-2.9188
62	Q	A	-1.7422
63	V	A	0.2729
64	T	A	0.0677
65	N	A	-0.1610
66	V	A	1.4470
67	G	A	0.3239
68	G	A	0.5350
69	A	A	1.4251
70	V	A	1.9804
71	V	A	1.4441
72	T	A	0.8888
73	G	A	0.9826
74	V	A	2.1286
75	T	A	1.5898
76	A	A	1.2993
77	V	A	1.8223
78	A	A	0.1062
79	Q	A	-1.3976
80	K	A	-1.5549
81	T	A	-0.4171
82	V	A	1.0916
83	E	A	0.5688
84	G	A	0.4510
85	A	A	0.2481
86	G	A	-0.0483
87	S	A	0.5537
88	I	A	1.7660
89	A	A	0.8246
90	A	A	0.7133
91	A	A	0.7660
92	T	A	0.1612
93	G	A	0.1222
94	F	A	1.0585
95	V	A	1.1812
96	K	A	-1.0842
97	K	A	-2.0132
98	D	A	-3.2801
99	Q	A	-2.9351
100	L	A	-1.7429
101	G	A	-2.7006
102	K	A	-3.0234
103	N	A	-2.3750

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	-0.4781	4.9352
4.5	-0.5536	4.8193
5.0	-0.6433	4.6945
5.5	-0.7168	4.574
6.0	-0.7385	4.4729
6.5	-0.6873	4.4058
7.0	-0.5708	4.373
7.5	-0.4145	4.3624
8.0	-0.2397	4.3675
8.5	-0.0555	4.3944
9.0	0.1344	4.4552