Project name: asyn_A53T_full_c0145

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/f113e5f2f9bd9c9/tmp/folded.pdb                (00:00:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:33)

• Minimal score value: -3.8517
• Maximal score value: 3.1551
• Average score: -0.6941
• Total score value: -97.1686

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	0.6127
2	D	A	-0.0797
3	V	A	1.7392
4	F	A	2.3239
5	M	A	1.4291
6	K	A	-0.0337
7	G	A	-0.1059
8	L	A	0.6171
9	S	A	-0.3163
10	K	A	-1.8676
11	A	A	-2.2741
12	K	A	-2.9681
13	E	A	-1.9627
14	G	A	0.4122
15	V	A	1.7771
16	V	A	2.6532
17	A	A	1.6277
18	A	A	0.3939
19	A	A	-1.0206
20	E	A	-2.7841
21	K	A	-3.4239
22	T	A	-2.4747
23	K	A	-3.0786
24	Q	A	-2.1153
25	G	A	-1.0480
26	V	A	0.7097
27	A	A	-0.7059
28	E	A	-1.7487
29	A	A	-0.9747
30	A	A	-0.7602
31	G	A	-1.9091
32	K	A	-2.4468
33	T	A	-2.2373
34	K	A	-2.8740
35	E	A	-2.1638
36	G	A	-0.4741
37	V	A	1.8191
38	L	A	3.0903
39	Y	A	3.1551
40	V	A	2.2182
41	G	A	0.3424
42	S	A	-1.0896
43	K	A	-2.1874
44	T	A	-1.5029
45	K	A	-2.7218
46	E	A	-2.6111
47	G	A	-1.3900
48	V	A	0.1469
49	V	A	-0.6113
50	H	A	-1.1273
51	G	A	0.0909
52	V	A	1.5263
53	T	A	0.3117
54	T	A	-0.4076
55	V	A	0.5983
56	A	A	-0.6014
57	E	A	-2.1635
58	K	A	-2.9460
59	T	A	-2.5930
60	K	A	-3.2076
61	E	A	-2.9967
62	Q	A	-1.8589
63	V	A	0.3194
64	T	A	0.0627
65	N	A	0.0910
66	V	A	1.4466
67	G	A	0.9463
68	G	A	0.7912
69	A	A	1.3454
70	V	A	2.8186
71	V	A	2.9306
72	T	A	1.5372
73	G	A	1.5718
74	V	A	2.1512
75	T	A	0.8976
76	A	A	-0.0437
77	V	A	0.8069
78	A	A	0.2530
79	Q	A	-0.9648
80	K	A	-1.6355
81	T	A	-0.9975
82	V	A	-0.7372
83	E	A	-1.6887
84	G	A	-0.6778
85	A	A	0.1866
86	G	A	-0.2515
87	S	A	0.6839
88	I	A	1.6722
89	A	A	0.4105
90	A	A	0.1049
91	A	A	-0.0166
92	T	A	0.0690
93	G	A	1.0655
94	F	A	1.8528
95	V	A	0.6571
96	K	A	-2.1730
97	K	A	-3.2608
98	D	A	-3.5626
99	Q	A	-2.4283
100	L	A	-0.7894
101	G	A	-2.0837
102	K	A	-3.2448
103	N	A	-3.5519
104	E	A	-3.8517
105	E	A	-3.4366
106	G	A	-2.2844
107	A	A	-1.1886
108	P	A	-1.3975
109	Q	A	-2.0150
110	E	A	-2.3258
111	G	A	-0.7568
112	I	A	1.1576
113	L	A	0.5567
114	E	A	-1.8341
115	D	A	-1.2036
116	M	A	0.1952
117	P	A	0.1511
118	V	A	0.5052
119	D	A	-1.6112
120	P	A	-1.8035
121	D	A	-3.2357
122	N	A	-3.2539
123	E	A	-2.6892
124	A	A	-0.8852
125	Y	A	0.2429
126	E	A	-0.7982
127	M	A	-0.3988
128	P	A	-1.3912
129	S	A	-2.0036
130	E	A	-2.8435
131	E	A	-2.8034
132	G	A	-0.9611
133	Y	A	0.7778
134	Q	A	-0.1577
135	D	A	-0.5543
136	Y	A	-0.0849
137	E	A	-2.1019
138	P	A	-1.6270
139	E	A	-2.3455
140	A	A	-1.2064

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	-0.0974	4.9078
4.5	-0.2269	4.8363
5.0	-0.3918	4.7533
5.5	-0.5549	4.671
6.0	-0.6754	4.6017
6.5	-0.7251	4.5557
7.0	-0.7026	4.5331
7.5	-0.6299	4.5251
8.0	-0.5315	4.6238
8.5	-0.4195	4.7708
9.0	-0.2966	4.9257