Project name: asyn_WT_full_c0505

Chain sequence(s)	A: MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA
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]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[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/2e2944640917162/tmp/folded.pdb                (00:00:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:33)

• Minimal score value: -4.0419
• Maximal score value: 2.9011
• Average score: -0.6827
• Total score value: -95.581

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	-1.2571
34	K	A	-1.4236
35	E	A	-1.7377
36	G	A	-0.4832
37	V	A	1.1458
38	L	A	1.0451
39	Y	A	1.3842
40	V	A	0.8327
41	G	A	0.0000
42	S	A	-0.8664
43	K	A	-2.1209
44	T	A	-1.8411
45	K	A	-2.4412
46	E	A	-2.3660
47	G	A	-0.6119
48	V	A	1.2884
49	V	A	0.8197
50	H	A	-0.0058
51	G	A	0.5069
52	V	A	0.7463
53	A	A	0.4382
54	T	A	0.0605
55	V	A	1.1230
56	A	A	-0.6647
57	E	A	-2.3544
58	K	A	-3.0517
59	T	A	-2.1236
60	K	A	-2.2716
61	E	A	-2.1233
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	1.4706
73	G	A	1.3900
74	V	A	2.5249
75	T	A	2.0402
76	A	A	1.3018
77	V	A	1.5002
78	A	A	-0.1208
79	Q	A	-1.1924
80	K	A	-1.2090
81	T	A	-0.2537
82	V	A	0.1044
83	E	A	-1.2600
84	G	A	-0.4211
85	A	A	0.1412
86	G	A	0.3430
87	S	A	0.9438
88	I	A	1.8797
89	A	A	0.9129
90	A	A	0.6226
91	A	A	0.8477
92	T	A	0.7305
93	G	A	1.3198
94	F	A	1.8835
95	V	A	0.4429
96	K	A	-1.6402
97	K	A	-2.4574
98	D	A	-2.0818
99	Q	A	-2.0088
100	L	A	-0.2031
101	G	A	-1.2897
102	K	A	-3.0219
103	N	A	-3.4654
104	E	A	-4.0419
105	E	A	-3.8701
106	G	A	-2.6876
107	A	A	-1.8262
108	P	A	-2.3802
109	Q	A	-2.2198
110	E	A	-2.4903
111	G	A	-0.7831
112	I	A	1.5067
113	L	A	0.6065
114	E	A	-1.3941
115	D	A	-1.5811
116	M	A	-0.6604
117	P	A	-0.6996
118	V	A	-0.3825
119	D	A	-1.8138
120	P	A	-2.3729
121	D	A	-3.3273
122	N	A	-2.9937
123	E	A	-2.7872
124	A	A	-0.9096
125	Y	A	0.2087
126	E	A	-0.7933
127	M	A	0.0886
128	P	A	-0.8584
129	S	A	-1.6992
130	E	A	-2.8632
131	E	A	-3.1757
132	G	A	-2.3233
133	Y	A	-1.3214
134	Q	A	-2.3786
135	D	A	-1.9384
136	Y	A	-1.1814
137	E	A	-2.7387
138	P	A	-2.2315
139	E	A	-2.8731
140	A	A	-1.1751

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	0.0045	4.9705
4.5	-0.1371	4.8437
5.0	-0.3186	4.7182
5.5	-0.5052	4.6054
6.0	-0.6558	4.5191
6.5	-0.7375	4.4659
7.0	-0.7434	4.4383
7.5	-0.6937	4.4296
8.0	-0.6133	4.4456
8.5	-0.5156	4.4972
9.0	-0.4047	4.5818