Project name: 310eeb4ad7f8185

Chain sequence(s)	A: SASKQFHNEVLKAHNEYRQKHGVPPLKLCKDLNREAQQYSEALASTRILKASPESSRGQCGENLAWASYDQTGKEVADRWYSAIKNYYNFQQPGFTSSGTKAFTAMMVWKNTKKMGVGKASASDGSSFVVARYFPAGGVVNEGFFEENVLPPK
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 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                                          (00:02:32)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/310eeb4ad7f8185/tmp/folded.pdb                (00:02:32)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:12)

• Minimal score value: -4.0326
• Maximal score value: 1.6364
• Average score: -0.9882
• Total score value: -148.2328

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
4	S	A	-1.1759
5	A	A	-1.1524
6	S	A	-1.6940
7	K	A	-2.6526
8	Q	A	-2.4169
9	F	A	0.0000
10	H	A	-1.7089
11	N	A	-2.2648
12	E	A	-2.2677
13	V	A	0.0000
14	L	A	-1.9700
15	K	A	-2.8232
16	A	A	0.0000
17	H	A	0.0000
18	N	A	-2.3135
19	E	A	-2.7373
20	Y	A	-1.9228
21	R	A	0.0000
22	Q	A	-2.4765
23	K	A	-2.4908
24	H	A	0.0000
25	G	A	-1.5391
26	V	A	0.0000
27	P	A	-1.3263
28	P	A	-1.9355
29	L	A	0.0000
30	K	A	-2.5890
31	L	A	-1.6956
32	C	A	-2.0769
33	K	A	-3.3923
34	D	A	-3.6099
35	L	A	-2.5553
36	N	A	0.0000
37	R	A	-4.0326
38	E	A	-3.7592
39	A	A	0.0000
40	Q	A	-2.7030
41	Q	A	-2.8215
42	Y	A	-1.6593
43	S	A	0.0000
44	E	A	-2.2697
45	A	A	-0.8304
46	L	A	0.0000
47	A	A	-0.8803
48	S	A	-0.6220
49	T	A	-0.0168
50	R	A	-0.0345
51	I	A	1.3891
52	L	A	1.0354
53	K	A	-0.7543
54	A	A	-0.6112
55	S	A	0.0000
56	P	A	-1.5700
57	E	A	-2.4936
58	S	A	-1.6585
59	S	A	-1.5091
60	R	A	-1.6988
61	G	A	-1.6524
62	Q	A	-1.7334
63	C	A	0.0000
64	G	A	-0.5048
65	E	A	0.0000
66	N	A	0.0000
67	L	A	0.3584
68	A	A	0.1759
69	W	A	0.6586
70	A	A	0.0000
71	S	A	-0.4501
72	Y	A	-0.3656
73	D	A	-1.4893
74	Q	A	0.0000
75	T	A	-1.1802
76	G	A	0.0000
77	K	A	-2.2616
78	E	A	-1.6782
79	V	A	0.0000
80	A	A	0.0000
81	D	A	-1.6435
82	R	A	-1.9856
83	W	A	0.0000
84	Y	A	-0.7715
85	S	A	-1.1986
86	A	A	-1.3554
87	I	A	-1.2397
88	K	A	-2.2927
89	N	A	-2.2824
90	Y	A	-1.5807
91	N	A	-1.8690
92	F	A	-1.3389
93	Q	A	-2.0875
94	Q	A	-2.1044
95	P	A	-1.7714
96	G	A	-0.3844
97	F	A	1.0910
98	T	A	0.0051
99	S	A	-0.5754
100	G	A	-1.0740
101	T	A	0.0000
102	K	A	-0.6988
103	A	A	-0.5191
104	F	A	0.0000
105	T	A	0.0000
106	A	A	0.0000
107	M	A	0.0000
108	V	A	0.0000
109	W	A	0.0000
110	K	A	-1.7158
111	N	A	-1.8143
112	T	A	0.0000
113	K	A	-2.3219
114	K	A	-1.9748
115	M	A	0.0000
116	G	A	0.0000
117	V	A	0.0000
118	G	A	0.0000
119	K	A	-1.1042
120	A	A	-1.2017
121	S	A	-1.2086
122	A	A	-1.4183
123	S	A	-1.2869
124	D	A	-2.0456
125	G	A	-1.5570
126	S	A	0.0000
127	S	A	0.0000
128	F	A	0.0000
129	V	A	0.0000
130	V	A	0.0000
131	A	A	0.0000
132	R	A	0.0000
133	Y	A	0.0000
134	F	A	-0.5875
135	P	A	-0.7164
136	A	A	-0.4765
137	G	A	0.1018
138	G	A	0.9626
139	V	A	1.6080
140	V	A	1.6364
141	N	A	-0.6069
142	E	A	-2.1882
143	G	A	-1.7889
144	F	A	-0.7825
145	F	A	0.0000
146	E	A	-2.9953
147	E	A	-2.8273
148	N	A	0.0000
149	V	A	0.0000
150	L	A	-1.1408
151	P	A	-0.9575
152	P	A	-1.4431
153	K	A	-2.2945

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	-0.9154	2.4572
4.5	-0.9758	2.458
5.0	-1.0502	2.4605
5.5	-1.1216	2.4672
6.0	-1.1687	2.4825
6.5	-1.1749	2.5084
7.0	-1.139	2.5421
7.5	-1.0728	2.5793
8.0	-0.9894	2.6177
8.5	-0.8959	2.6565
9.0	-0.7963	2.695