Project name: d58174eab382ed8

Chain sequence(s)	A: QSPLSLPVTPGEPASISCRSSQSLLHSNGYNYLDWYLQKPGQSPQLLIYLGSNRASGVPDRFSGSGSGTDFTLKITKVEAEDVGVYYCMQALQTLTFG
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                                          (00:01:05)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d58174eab382ed8/tmp/folded.pdb                (00:01:05)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:46)

• Minimal score value: -3.19
• Maximal score value: 2.1151
• Average score: -0.4923
• Total score value: -48.2447

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	Q	A	-1.3975
2	S	A	-0.5499
3	P	A	0.3296
4	L	A	1.4645
5	S	A	1.0150
6	L	A	1.0484
7	P	A	0.4803
8	V	A	0.1837
9	T	A	-0.7033
10	P	A	-1.5474
11	G	A	-1.7462
12	E	A	-2.0688
13	P	A	-1.7964
14	A	A	-0.8072
15	S	A	-0.3820
16	I	A	0.0312
17	S	A	-1.1815
18	C	A	0.0000
19	R	A	-3.1900
20	S	A	-2.1799
21	S	A	-1.4812
22	Q	A	-1.7607
23	S	A	-1.2227
24	L	A	0.0000
25	L	A	0.0954
26	H	A	-0.6388
27	S	A	-0.8964
28	N	A	-1.3487
29	G	A	-0.6286
30	Y	A	0.4575
31	N	A	0.0424
32	Y	A	0.3934
33	L	A	0.0000
34	D	A	0.2655
35	W	A	0.0000
36	Y	A	0.5932
37	L	A	0.0000
38	Q	A	-0.7150
39	K	A	-1.2176
40	P	A	-0.8780
41	G	A	-1.5054
42	Q	A	-2.2035
43	S	A	-1.5471
44	P	A	-1.0699
45	Q	A	-1.3113
46	L	A	-0.1493
47	L	A	0.0000
48	I	A	0.0000
49	Y	A	0.2706
50	L	A	0.2178
51	G	A	0.0000
52	S	A	-0.5744
53	N	A	-0.9593
54	R	A	-1.3059
55	A	A	-0.8295
56	S	A	-0.6419
57	G	A	-0.8907
58	V	A	0.0000
59	P	A	-1.3807
60	D	A	-2.4046
61	R	A	-2.0483
62	F	A	0.0000
63	S	A	-1.2994
64	G	A	0.0000
65	S	A	-0.9912
66	G	A	-1.2001
67	S	A	-0.9233
68	G	A	-0.9935
69	T	A	-1.9692
70	D	A	-3.0062
71	F	A	0.0000
72	T	A	-1.2685
73	L	A	0.0000
74	K	A	-1.3357
75	I	A	0.0000
76	T	A	-1.9959
77	K	A	-2.9224
78	V	A	-1.9028
79	E	A	-2.0180
80	A	A	-0.9379
81	E	A	-1.7039
82	D	A	0.0000
83	V	A	1.0606
84	G	A	0.7790
85	V	A	2.1151
86	Y	A	1.5437
87	Y	A	1.6435
88	C	A	0.0000
89	M	A	0.4240
90	Q	A	-0.6001
91	A	A	0.2811
92	L	A	1.3124
93	Q	A	0.6100
94	T	A	1.1802
95	L	A	2.0030
96	T	A	1.3874
97	F	A	2.0510
98	G	A	0.7035

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	-0.1502	4.7403
4.5	-0.1946	4.7403
5.0	-0.2473	4.7403
5.5	-0.2986	4.7403
6.0	-0.3398	4.7403
6.5	-0.3653	4.7403
7.0	-0.3749	4.7403
7.5	-0.3739	4.7403
8.0	-0.367	4.7403
8.5	-0.3552	4.7403
9.0	-0.3368	4.7403