Project name: c7823ac2740426f

Chain sequence(s)	A: FPTIPLSRLADNAWLRADRLNQLAFDTYQEFEEAYIPKEQIHSFWWNPQTSLCPSESIPTPSNKEETQQKSNLELLRISLLLIQSWLEPVQFLRSVFANSLVYGASDSNVYDLLKDLEEGIQTLMGRLEALLKNYGLLYCFNKDMSKVSTYLRTVQCRSVEGSCGF
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]                                                (00:00:00)
[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 globular. Max 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                                          (00:02:34)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c7823ac2740426f/tmp/folded.pdb                (00:02:34)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:14)

• Minimal score value: -4.1065
• Maximal score value: 1.9882
• Average score: -0.72
• Total score value: -119.5126

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	F	A	1.9882
2	P	A	1.0262
3	T	A	1.0070
4	I	A	1.1672
5	P	A	0.2904
6	L	A	-0.0557
7	S	A	-0.8494
8	R	A	-1.9421
9	L	A	-0.6630
10	A	A	0.0000
11	D	A	-1.5724
12	N	A	-1.7168
13	A	A	0.0000
14	W	A	-0.7175
15	L	A	-0.2228
16	R	A	-1.2055
17	A	A	0.0000
18	D	A	-1.5109
19	R	A	-1.8368
20	L	A	0.0000
21	N	A	-0.9687
22	Q	A	-0.6904
23	L	A	0.0000
24	A	A	0.0000
25	F	A	0.7299
26	D	A	0.4431
27	T	A	0.0000
28	Y	A	0.0000
29	Q	A	-0.8899
30	E	A	-0.8091
31	F	A	0.0000
32	E	A	-1.2382
33	E	A	-2.1077
34	A	A	-0.5421
35	Y	A	0.4223
36	I	A	0.0000
37	P	A	-1.8238
38	K	A	-3.1352
39	E	A	-3.1828
40	Q	A	-2.1260
41	I	A	-1.5665
42	H	A	-1.4046
43	S	A	-1.0535
44	F	A	0.0000
45	W	A	0.5916
46	W	A	0.6961
47	N	A	-0.7524
48	P	A	-0.4185
49	Q	A	-0.7721
50	T	A	-0.8668
51	S	A	-0.6378
52	L	A	-0.5372
53	C	A	-0.7119
54	P	A	-0.8327
55	S	A	0.0000
56	E	A	-1.8890
57	S	A	-1.0166
58	I	A	-0.3064
59	P	A	-0.4037
60	T	A	-0.6073
61	P	A	0.0000
62	S	A	-1.6785
63	N	A	-3.0688
64	K	A	-3.6989
65	E	A	-4.1065
66	E	A	-3.4762
67	T	A	0.0000
68	Q	A	-3.3665
69	Q	A	-3.0096
70	K	A	-2.1075
71	S	A	-1.5520
72	N	A	-1.2062
73	L	A	-1.3764
74	E	A	-2.2717
75	L	A	0.0000
76	L	A	0.0000
77	R	A	-2.1425
78	I	A	-0.9411
79	S	A	0.0000
80	L	A	0.0000
81	L	A	-0.0637
82	L	A	0.0000
83	I	A	0.0000
84	Q	A	-0.9311
85	S	A	-0.7567
86	W	A	0.0000
87	L	A	-1.2058
88	E	A	-1.5944
89	P	A	-0.4432
90	V	A	0.0000
91	Q	A	-0.7376
92	F	A	0.5050
93	L	A	0.0000
94	R	A	-1.8204
95	S	A	-1.1707
96	V	A	0.0000
97	F	A	0.0000
98	A	A	-1.5584
99	N	A	-1.3939
100	S	A	0.0000
101	L	A	1.4883
102	V	A	1.1621
103	Y	A	1.2923
104	G	A	-0.2336
105	A	A	0.0000
106	S	A	-1.4296
107	D	A	-2.3044
108	S	A	-1.8892
109	N	A	-2.3467
110	V	A	0.0000
111	Y	A	-1.2841
112	D	A	-2.3230
113	L	A	-1.6718
114	L	A	0.0000
115	K	A	-2.6251
116	D	A	-3.0246
117	L	A	0.0000
118	E	A	-2.3573
119	E	A	-3.0597
120	G	A	-2.1209
121	I	A	0.0000
122	Q	A	-2.0548
123	T	A	-1.1861
124	L	A	0.0000
125	M	A	0.0000
126	G	A	-1.3846
127	R	A	-1.1437
128	L	A	-0.7537
129	E	A	-1.8057
155	A	A	-0.1828
156	L	A	0.3234
157	L	A	-0.2411
158	K	A	-1.1926
159	N	A	-0.3650
160	Y	A	0.0000
161	G	A	0.0000
162	L	A	0.0000
163	L	A	0.0000
164	Y	A	-0.2785
165	C	A	0.0000
166	F	A	0.0000
167	N	A	-0.3383
168	K	A	-0.9688
169	D	A	0.0000
170	M	A	0.0000
171	S	A	-0.6281
172	K	A	-0.6702
173	V	A	0.0000
174	S	A	0.0000
175	T	A	-0.2162
176	Y	A	0.0000
177	L	A	0.0000
178	R	A	0.0778
179	T	A	0.0000
180	V	A	0.0000
181	Q	A	0.0000
182	C	A	-0.5087
183	R	A	-0.9980
184	S	A	-0.4235
185	V	A	0.3097
186	E	A	-1.6332
187	G	A	-1.0927
188	S	A	-0.6825
189	C	A	-0.2461
190	G	A	0.1880
191	F	A	1.7058

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 globular. Max score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	-0.3756	5.1034
4.5	-0.445	5.1034
5.0	-0.5363	5.1034
5.5	-0.6323	5.1034
6.0	-0.7157	5.1034
6.5	-0.7751	5.1034
7.0	-0.807	5.1034
7.5	-0.8168	5.1034
8.0	-0.8135	5.1034
8.5	-0.8025	5.1034
9.0	-0.785	5.1034