Project name: asyn_A53T_full_c0361

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/6b510e3cff4630b/tmp/folded.pdb                (00:00:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:33)

• Minimal score value: -3.9268
• Maximal score value: 3.142
• Average score: -0.6076
• Total score value: -85.0622

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	0.8820
2	D	A	0.8988
3	V	A	2.6366
4	F	A	2.7442
5	M	A	1.4017
6	K	A	0.2900
7	G	A	0.1511
8	L	A	0.3040
9	S	A	-0.6121
10	K	A	-2.0314
11	A	A	-1.7288
12	K	A	-2.7447
13	E	A	-2.7389
14	G	A	-1.3234
15	V	A	-0.5141
16	V	A	0.1721
17	A	A	0.0179
18	A	A	-0.4569
19	A	A	-1.0804
20	E	A	-2.2190
21	K	A	-2.0082
22	T	A	-1.8029
23	K	A	-2.2015
24	Q	A	-1.6773
25	G	A	-0.5627
26	V	A	0.9146
27	A	A	-0.3666
28	E	A	-1.6997
29	A	A	-0.7943
30	A	A	-0.7844
31	G	A	-0.9157
32	K	A	-1.1474
33	T	A	-1.2946
34	K	A	-2.6957
35	E	A	-2.1084
36	G	A	-1.0256
37	V	A	0.4396
38	L	A	1.3230
39	Y	A	2.3358
40	V	A	1.7671
41	G	A	0.2204
42	S	A	-0.6897
43	K	A	-1.6985
44	T	A	-1.4035
45	K	A	-1.3203
46	E	A	-1.4436
47	G	A	-0.1742
48	V	A	1.3518
49	V	A	1.9118
50	H	A	0.7138
51	G	A	0.6576
52	V	A	1.6701
53	T	A	0.3500
54	T	A	0.0386
55	V	A	0.5972
56	A	A	-0.2270
57	E	A	-2.1794
58	K	A	-2.6695
59	T	A	-2.5656
60	K	A	-3.4735
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	0.6284
83	E	A	-0.8678
84	G	A	-0.4192
85	A	A	-0.1959
86	G	A	0.1696
87	S	A	0.1731
88	I	A	1.2501
89	A	A	0.4730
90	A	A	0.1294
91	A	A	0.0970
92	T	A	0.0823
93	G	A	0.2673
94	F	A	1.5791
95	V	A	1.5216
96	K	A	-0.2384
97	K	A	-0.8924
98	D	A	-1.7462
99	Q	A	-1.5846
100	L	A	-0.0616
101	G	A	-1.1858
102	K	A	-2.9423
103	N	A	-3.7111
104	E	A	-3.9268
105	E	A	-3.6280
106	G	A	-2.6347
107	A	A	-1.8618
108	P	A	-1.9048
109	Q	A	-2.5173
110	E	A	-1.9530
111	G	A	-1.3508
112	I	A	-0.6200
113	L	A	-0.2747
114	E	A	-2.1470
115	D	A	-1.4859
116	M	A	-0.0293
117	P	A	-0.0083
118	V	A	0.5168
119	D	A	-1.3908
120	P	A	-2.0695
121	D	A	-3.2491
122	N	A	-3.0533
123	E	A	-2.6759
124	A	A	-0.7974
125	Y	A	0.9359
126	E	A	-0.1732
127	M	A	0.5157
128	P	A	-0.7652
129	S	A	-1.9087
130	E	A	-3.0456
131	E	A	-3.3846
132	G	A	-2.3833
133	Y	A	-1.3915
134	Q	A	-2.1769
135	D	A	-2.6745
136	Y	A	-1.1053
137	E	A	-1.3854
138	P	A	-0.8324
139	E	A	-1.7346
140	A	A	-1.9765

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	0.1287	5.3673
4.5	-0.0149	5.289
5.0	-0.1974	5.1965
5.5	-0.3832	5.1003
6.0	-0.5342	5.0091
6.5	-0.6187	4.9301
7.0	-0.6304	4.8658
7.5	-0.5915	4.8125
8.0	-0.5271	4.7674
8.5	-0.4481	4.7327
9.0	-0.3574	4.713