Project name: PDE8B_chunga

Chain sequence(s)	A: MGCAPSIHVSQSGVIYCRDSDESSSPRQTTSVSQGPAAPLPGLFVQTDAADAIPPSRASGPPSVARVRRARTELGSGSSAGSAAPAATTSRGRRRHCCSSAEAETQTCYQREAGVFCGGAHRAHETDAGPYSGFADLCKGR
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
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]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:44)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/911a08799f5bdfa/tmp/folded.pdb                (00:00:44)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:11)

• Minimal score value: -4.1162
• Maximal score value: 3.2453
• Average score: -0.6366
• Total score value: -89.7556

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	1.0105
2	G	A	0.3579
3	C	A	0.2455
4	A	A	0.0329
5	P	A	-0.5588
6	S	A	0.3170
7	I	A	2.1602
8	H	A	1.5121
9	V	A	2.6131
10	S	A	0.9296
11	Q	A	-0.7232
12	S	A	-0.1435
13	G	A	0.4906
14	V	A	1.9811
15	I	A	3.2453
16	Y	A	2.0230
17	C	A	0.8559
18	R	A	-2.4311
19	D	A	-3.2881
20	S	A	-2.8404
21	D	A	-3.5669
22	E	A	-3.5951
23	S	A	-1.9520
24	S	A	-1.3919
25	S	A	-1.3920
26	P	A	-1.7782
27	R	A	-2.6684
28	Q	A	-2.0558
29	T	A	-0.8034
30	T	A	-0.1557
31	S	A	0.1990
32	V	A	1.1570
33	S	A	-0.1320
34	Q	A	-1.0744
35	G	A	-0.9012
36	P	A	-0.7472
37	A	A	-0.1962
38	A	A	0.2281
39	P	A	0.3953
40	L	A	1.4374
41	P	A	0.7579
42	G	A	1.2083
43	L	A	2.7975
44	F	A	3.0570
45	V	A	2.2628
46	Q	A	-0.1055
47	T	A	-0.7302
48	D	A	-2.1086
49	A	A	-1.4244
50	A	A	-1.0592
51	D	A	-1.4052
52	A	A	0.0951
53	I	A	1.3323
54	P	A	0.1096
55	P	A	-0.4259
56	S	A	-1.0392
57	R	A	-2.1109
58	A	A	-1.1388
59	S	A	-0.9214
60	G	A	-0.9577
61	P	A	-0.5091
62	P	A	-0.1529
63	S	A	0.2272
64	V	A	1.3410
65	A	A	0.2203
66	R	A	-1.2073
67	V	A	-0.2929
68	R	A	-2.5397
69	R	A	-2.8471
70	A	A	-2.2006
71	R	A	-2.7231
72	T	A	-1.5132
73	E	A	-1.6812
74	L	A	0.1221
75	G	A	-0.4360
76	S	A	-0.5220
77	G	A	-0.6735
78	S	A	-0.6307
79	S	A	-0.5015
80	A	A	-0.3577
81	G	A	-0.5699
82	S	A	-0.4103
83	A	A	-0.1600
84	A	A	-0.1206
85	P	A	-0.2003
86	A	A	-0.0454
87	A	A	-0.0530
88	T	A	-0.3856
89	T	A	-0.7853
90	S	A	-1.7405
91	R	A	-3.0256
92	G	A	-3.0973
93	R	A	-3.9671
94	R	A	-4.1162
95	R	A	-3.6503
96	H	A	-1.9126
97	C	A	-0.2763
98	C	A	0.6100
99	S	A	-0.0575
100	S	A	-0.7348
101	A	A	-1.0121
102	E	A	-2.3438
103	A	A	-1.6170
104	E	A	-2.5682
105	T	A	-1.4388
106	Q	A	-1.1409
107	T	A	0.2603
108	C	A	1.3988
109	Y	A	1.0832
110	Q	A	-1.0258
111	R	A	-2.4982
112	E	A	-2.8396
113	A	A	-1.3446
114	G	A	-0.5357
115	V	A	0.9280
116	F	A	1.8226
117	C	A	1.3003
118	G	A	0.1886
119	G	A	-1.2706
120	A	A	-1.6163
121	H	A	-2.4290
122	R	A	-3.0111
123	A	A	-2.1700
124	H	A	-2.7833
125	E	A	-3.0125
126	T	A	-2.1473
127	D	A	-2.4876
128	A	A	-1.3270
129	G	A	-0.6970
130	P	A	0.0621
131	Y	A	1.0984
132	S	A	0.6547
133	G	A	0.4840
134	F	A	1.5370
135	A	A	0.7253
136	D	A	-0.3365
137	L	A	0.8659
138	C	A	0.0565
139	K	A	-1.7981
140	G	A	-1.7827
141	R	A	-2.4006

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	-0.1839	5.7965
4.5	-0.26	5.7965
5.0	-0.3521	5.7965
5.5	-0.4441	5.7965
6.0	-0.522	5.7965
6.5	-0.5813	5.7965
7.0	-0.6285	5.7965
7.5	-0.6722	5.7965
8.0	-0.7145	5.7965
8.5	-0.7524	5.7965
9.0	-0.7806	5.7965