Project name: d1e060db332a199

Chain sequence(s)	A: GLECDGKVNICCKKQFFVSFKDIGWNDWIIAPSGYHANYCEGECPSHIAGTSGSSLSFHSTVINHYRMRGHSPFANLKSCCVPTKLRPMSMLYYDDGQNIIKKDIQNMIVEECGCS
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                                          (00:01:09)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d1e060db332a199/tmp/folded.pdb                (00:01:09)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:40)

• Minimal score value: -3.2355
• Maximal score value: 2.1534
• Average score: -0.8399
• Total score value: -97.4259

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	G	A	-1.4398
2	L	A	-1.0251
3	E	A	-2.6648
4	C	A	-2.6815
5	D	A	-2.9491
6	G	A	-2.1541
7	K	A	-2.3923
8	V	A	-1.8324
9	N	A	-2.2656
10	I	A	-1.4115
11	C	A	0.0000
12	C	A	0.0000
13	K	A	-2.2183
14	K	A	-2.1964
15	Q	A	-0.8116
16	F	A	1.5511
17	F	A	2.1534
18	V	A	0.8086
19	S	A	-0.3660
20	F	A	0.0000
21	K	A	-2.5498
22	D	A	-1.9810
23	I	A	0.0395
24	G	A	-0.9695
25	W	A	-0.3224
26	N	A	-1.3862
27	D	A	-1.4859
28	W	A	0.1632
29	I	A	0.0000
30	I	A	1.0727
31	A	A	0.2341
32	P	A	0.0860
33	S	A	-0.5003
34	G	A	-0.4321
35	Y	A	0.5137
36	H	A	0.1615
37	A	A	0.0000
38	N	A	0.0045
39	Y	A	-0.4413
40	C	A	-1.1597
41	E	A	-2.4301
42	G	A	-1.8813
43	E	A	-2.1981
44	C	A	0.0000
45	P	A	-0.9358
46	S	A	-0.9411
47	H	A	-0.8584
48	I	A	-0.4120
49	A	A	0.0000
50	G	A	0.0000
51	T	A	-0.0703
52	S	A	-0.4126
53	G	A	-0.6497
54	S	A	-0.2558
55	S	A	0.1073
56	L	A	0.8795
57	S	A	0.8871
58	F	A	1.6477
59	H	A	0.1892
60	S	A	0.2848
61	T	A	0.6010
62	V	A	0.4405
63	I	A	0.4386
64	N	A	-0.0743
65	H	A	-0.5469
66	Y	A	-0.3882
67	R	A	-0.5663
68	M	A	-0.3818
69	R	A	-1.8784
70	G	A	-1.7659
71	H	A	-1.7389
72	S	A	-1.0344
73	P	A	-0.4897
74	F	A	-0.3758
75	A	A	-0.9549
76	N	A	-1.2331
77	L	A	0.1355
78	K	A	-1.1723
79	S	A	-0.5850
80	C	A	-0.1534
81	C	A	-0.3253
82	V	A	0.0574
83	P	A	-0.8120
84	T	A	-1.0542
85	K	A	-2.4677
86	L	A	-2.1495
87	R	A	-2.9474
88	P	A	-2.3167
89	M	A	-1.4996
90	S	A	-1.7389
91	M	A	0.0000
92	L	A	-0.0432
93	Y	A	0.0000
94	Y	A	0.2160
95	D	A	-1.8710
96	D	A	-2.7957
97	G	A	-2.2351
98	Q	A	-2.5157
99	N	A	-1.6135
100	I	A	0.4566
101	I	A	-0.4689
102	K	A	-1.8654
103	K	A	-2.8582
104	D	A	-3.2355
105	I	A	-2.1080
106	Q	A	-2.5885
107	N	A	-2.6211
108	M	A	-1.4281
109	I	A	-1.0615
110	V	A	0.0000
111	E	A	-1.9882
112	E	A	-1.9714
113	C	A	0.0000
114	G	A	0.0000
115	C	A	0.0000
116	S	A	0.0461

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	-0.555	4.5852
4.5	-0.6412	4.59
5.0	-0.7361	4.604
5.5	-0.8195	4.6409
6.0	-0.8754	4.716
6.5	-0.8959	4.8188
7.0	-0.8867	4.908
7.5	-0.8615	4.9582
8.0	-0.8278	4.9789
8.5	-0.7841	4.986
9.0	-0.7252	4.9883