Project name: asyn_A53T_full_c0001

Chain sequence(s)	A: MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVTTVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA
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/abc7361d5d32081/tmp/folded.pdb                (00:00:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:34)

• Minimal score value: -3.8423
• Maximal score value: 2.5982
• Average score: -0.7413
• Total score value: -103.7851

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	-1.7340
29	A	A	-1.0059
30	A	A	-0.4359
31	G	A	-1.0677
32	K	A	-1.4743
33	T	A	-1.7299
34	K	A	-2.9354
35	E	A	-2.7669
36	G	A	-1.2171
37	V	A	0.7800
38	L	A	1.9299
39	Y	A	1.4179
40	V	A	2.0723
41	G	A	0.1921
42	S	A	-1.2545
43	K	A	-2.2468
44	T	A	-2.0350
45	K	A	-1.4346
46	E	A	-1.8632
47	G	A	-0.1744
48	V	A	1.6461
49	V	A	1.2584
50	H	A	0.3301
51	G	A	0.7922
52	V	A	1.6926
53	T	A	0.4021
54	T	A	-0.3625
55	V	A	-0.7368
56	A	A	-1.3783
57	E	A	-2.9181
58	K	A	-2.9753
59	T	A	-2.4754
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	1.0905
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	-1.0865
97	K	A	-2.0170
98	D	A	-3.2836
99	Q	A	-2.9405
100	L	A	-2.3453
101	G	A	-3.3053
102	K	A	-3.7550
103	N	A	-3.7332
104	E	A	-3.8423
105	E	A	-3.3498
106	G	A	-2.3892
107	A	A	-1.7230
108	P	A	-0.9511
109	Q	A	-1.4784
110	E	A	-2.0505
111	G	A	-0.9454
112	I	A	0.6866
113	L	A	0.5416
114	E	A	-1.1357
115	D	A	-1.2835
116	M	A	0.2782
117	P	A	-0.0818
118	V	A	0.5086
119	D	A	-1.6182
120	P	A	-1.9071
121	D	A	-3.2192
122	N	A	-3.2673
123	E	A	-2.6971
124	A	A	-0.5941
125	Y	A	0.3668
126	E	A	-0.5248
127	M	A	0.2169
128	P	A	-0.5642
129	S	A	-1.4757
130	E	A	-2.8203
131	E	A	-2.5818
132	G	A	-1.3260
133	Y	A	-0.4311
134	Q	A	-1.7993
135	D	A	-2.2540
136	Y	A	-0.7909
137	E	A	-2.3089
138	P	A	-2.3252
139	E	A	-2.6330
140	A	A	-1.8745

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	-0.1159	4.9287
4.5	-0.2499	4.8118
5.0	-0.4223	4.6864
5.5	-0.597	4.5655
6.0	-0.7335	4.4638
6.5	-0.8023	4.396
7.0	-0.7985	4.3628
7.5	-0.742	4.3521
8.0	-0.657	4.3579
8.5	-0.5555	4.3865
9.0	-0.4403	4.4496