Project name: asyn_A53T_1-103_c0505

Chain sequence(s)	A: MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVTTVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKN
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/bc2496974fb593/tmp/folded.pdb                 (00:00:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:26)

• Minimal score value: -3.4436
• Maximal score value: 2.9011
• Average score: -0.4032
• Total score value: -41.5334

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	1.3759
2	D	A	0.3580
3	V	A	2.4217
4	F	A	2.5878
5	M	A	1.5039
6	K	A	-0.8574
7	G	A	-0.3059
8	L	A	0.3145
9	S	A	-0.8872
10	K	A	-2.2815
11	A	A	-1.9978
12	K	A	-2.7735
13	E	A	-2.2796
14	G	A	0.2582
15	V	A	2.1019
16	V	A	2.3986
17	A	A	0.7213
18	A	A	0.1699
19	A	A	-1.0579
20	E	A	-2.8738
21	K	A	-3.1385
22	T	A	-2.5358
23	K	A	-2.8827
24	Q	A	-1.9972
25	G	A	-0.8452
26	V	A	0.4050
27	A	A	-0.2805
28	E	A	-1.5085
29	A	A	-0.8147
30	A	A	-0.8630
31	G	A	-1.3368
32	K	A	-1.1183
33	T	A	-1.2494
34	K	A	-1.4175
35	E	A	-1.7258
36	G	A	-0.4766
37	V	A	1.1520
38	L	A	1.0358
39	Y	A	1.3354
40	V	A	0.7882
41	G	A	0.0638
42	S	A	-0.9170
43	K	A	-2.1762
44	T	A	-1.8709
45	K	A	-2.4496
46	E	A	-2.3668
47	G	A	-0.6128
48	V	A	1.2865
49	V	A	0.7702
50	H	A	-0.1497
51	G	A	0.2416
52	V	A	0.4748
53	T	A	0.2115
54	T	A	-0.0329
55	V	A	1.0802
56	A	A	-0.6790
57	E	A	-2.3544
58	K	A	-3.0517
59	T	A	-2.1521
60	K	A	-2.3426
61	E	A	-2.1722
62	Q	A	-1.9746
63	V	A	0.1752
64	T	A	-0.0907
65	N	A	-0.3860
66	V	A	0.8315
67	G	A	0.0630
68	G	A	0.1580
69	A	A	1.2495
70	V	A	2.4523
71	V	A	2.9011
72	T	A	1.4900
73	G	A	1.3719
74	V	A	2.5679
75	T	A	2.1052
76	A	A	1.1509
77	V	A	1.4505
78	A	A	-0.6453
79	Q	A	-1.7550
80	K	A	-2.1737
81	T	A	-0.7390
82	V	A	-0.1006
83	E	A	-1.7202
84	G	A	-0.7485
85	A	A	-0.0064
86	G	A	0.1799
87	S	A	0.9440
88	I	A	1.8766
89	A	A	0.7895
90	A	A	0.4506
91	A	A	0.6911
92	T	A	0.5805
93	G	A	1.0200
94	F	A	1.7926
95	V	A	0.0686
96	K	A	-2.1550
97	K	A	-3.4247
98	D	A	-3.4436
99	Q	A	-2.7996
100	L	A	-0.6717
101	G	A	-1.4166
102	K	A	-2.8132
103	N	A	-3.0531

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	-0.3803	4.9629
4.5	-0.4598	4.8356
5.0	-0.5574	4.7099
5.5	-0.643	4.5966
6.0	-0.6802	4.5097
6.5	-0.6455	4.4561
7.0	-0.5448	4.4284
7.5	-0.4017	4.4205
8.0	-0.237	4.4382
8.5	-0.0619	4.492
9.0	0.1184	4.5783