Project name: a63eab39de2c346

Chain sequence(s)	A: CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVT
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.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:59)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a63eab39de2c346/tmp/folded.pdb                (00:00:59)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:35)

• Minimal score value: -3.3711
• Maximal score value: 1.8374
• Average score: -0.5964
• Total score value: -67.9884

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
10	C	A	-0.3833
11	P	A	-1.2087
12	L	A	0.0000
13	M	A	-0.3610
14	V	A	0.0000
15	K	A	-0.7086
16	V	A	0.0000
17	L	A	0.4720
18	D	A	0.0000
19	A	A	0.3814
20	V	A	0.6373
21	R	A	-1.2765
22	G	A	-0.7825
23	S	A	-0.5570
24	P	A	-0.6948
25	A	A	0.0000
26	I	A	-0.8823
27	N	A	-2.0142
28	V	A	0.0000
29	A	A	-1.3916
30	V	A	0.0000
31	H	A	-0.8732
32	V	A	0.0000
33	F	A	-0.4616
34	R	A	-0.9927
35	K	A	-1.5445
36	A	A	-1.8527
37	A	A	-1.7529
38	D	A	-2.8873
39	D	A	-2.9602
40	T	A	-2.0391
41	W	A	-1.4618
42	E	A	-2.3285
43	P	A	-1.0888
44	F	A	-0.6801
45	A	A	-0.3474
46	S	A	-0.7395
47	G	A	-1.5020
48	K	A	-2.5655
49	T	A	0.0000
50	S	A	-1.8645
51	E	A	-2.1461
52	S	A	-1.1830
53	G	A	0.0000
54	E	A	-1.4721
55	L	A	0.0000
56	H	A	-1.2869
57	G	A	-0.6368
58	L	A	-0.4402
59	T	A	-1.2006
60	T	A	-1.8987
61	E	A	-3.2428
62	E	A	-3.3711
63	E	A	-3.2039
64	F	A	0.0000
65	V	A	-1.5542
66	E	A	-2.2726
67	G	A	-0.9206
68	I	A	0.2189
69	Y	A	0.0000
70	K	A	0.1716
71	V	A	0.0000
72	E	A	-0.6366
73	I	A	0.0000
74	D	A	-1.7995
75	T	A	0.0000
76	K	A	-1.9206
77	S	A	-1.5450
78	Y	A	0.0000
79	W	A	0.0000
80	K	A	-1.3939
81	A	A	-0.5335
82	L	A	0.0113
83	G	A	-0.4644
84	I	A	0.0068
85	S	A	-0.0067
86	P	A	0.2365
87	F	A	1.5350
88	H	A	-0.4623
89	E	A	-2.2464
90	H	A	-1.7564
91	A	A	0.0000
92	E	A	-0.8553
93	V	A	0.5144
94	V	A	1.6334
95	F	A	1.1567
96	T	A	-0.2079
97	A	A	0.0000
98	N	A	0.0000
99	D	A	-2.4775
100	S	A	-1.6390
101	G	A	-1.3046
102	P	A	-2.0066
103	R	A	-1.7506
104	R	A	-0.8247
105	Y	A	0.0000
106	T	A	0.2437
107	I	A	0.0000
108	A	A	0.0941
109	A	A	0.0000
110	L	A	0.8702
111	L	A	0.0000
112	S	A	0.9705
113	P	A	1.0776
114	Y	A	1.8374
115	S	A	0.9771
116	Y	A	0.6787
117	S	A	0.2083
118	T	A	-0.0327
119	T	A	0.3581
120	A	A	1.0320
121	V	A	1.7653
122	V	A	1.4860
123	T	A	0.3339

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	-0.2752	3.3346
4.5	-0.3696	3.2823
5.0	-0.4894	3.2138
5.5	-0.6139	3.1542
6.0	-0.7212	3.122
6.5	-0.7942	3.121
7.0	-0.828	3.1483
7.5	-0.8329	3.1939
8.0	-0.8214	3.2453
8.5	-0.7988	3.2967
9.0	-0.7661	3.3466