Project name: asyn_A53T_1-103_c0145

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.    (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:01)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ee3502a4ab38322/tmp/folded.pdb                (00:00:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:26)

• Minimal score value: -3.5943
• Maximal score value: 3.1551
• Average score: -0.4718
• Total score value: -48.5988

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	-2.3011
12	K	A	-3.0351
13	E	A	-2.4906
14	G	A	-0.4528
15	V	A	1.6721
16	V	A	2.3314
17	A	A	1.3162
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	0.3432
42	S	A	-1.0885
43	K	A	-2.1887
44	T	A	-1.5017
45	K	A	-2.7232
46	E	A	-2.6134
47	G	A	-1.4211
48	V	A	0.1077
49	V	A	-0.5950
50	H	A	-1.2112
51	G	A	-0.1189
52	V	A	1.3959
53	T	A	0.5023
54	T	A	-0.1649
55	V	A	0.6158
56	A	A	-0.7142
57	E	A	-2.2657
58	K	A	-2.9963
59	T	A	-2.6008
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	-3.3068
98	D	A	-3.5943
99	Q	A	-2.4609
100	L	A	-0.8626
101	G	A	-1.9375
102	K	A	-2.6675
103	N	A	-2.4584

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	-0.4857	4.9065
4.5	-0.5598	4.8348
5.0	-0.6478	4.7517
5.5	-0.7183	4.6697
6.0	-0.7355	4.601
6.5	-0.6786	4.556
7.0	-0.5567	4.534
7.5	-0.3955	4.5264
8.0	-0.2162	4.6137
8.5	-0.029	4.7608
9.0	0.1625	4.9161