Project name: 5b13f0381262e68

Chain sequence(s)	A: MKNVVRFSLTEDGTLIMTFKTMPREERELEFEFEDEKSKEVSKELLRRMVEKGETVKVRIHVDEPDEDFETEFKLDREESRGKTFEEILETFVRKVEDYVLEKTGLVGIEVTVSVKL
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[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                                          (00:05:00)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5b13f0381262e68/tmp/folded.pdb                (00:05:00)
[INFO]       Main:     Simulation completed successfully.                                          (00:07:09)

• Minimal score value: -4.9884
• Maximal score value: 0.7989
• Average score: -1.8959
• Total score value: -221.8207

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	M	A	-0.2235
2	K	A	-1.9625
3	N	A	0.0000
4	V	A	-1.0644
5	V	A	0.0000
6	R	A	-2.6013
7	F	A	0.0000
8	S	A	-1.8411
9	L	A	-1.5712
10	T	A	-1.5415
11	E	A	-2.7103
12	D	A	-2.8495
13	G	A	-1.8156
14	T	A	0.0000
15	L	A	0.0000
16	I	A	-0.3397
17	M	A	0.0000
18	T	A	-1.1961
19	F	A	0.0000
20	K	A	-1.3618
21	T	A	0.0000
22	M	A	0.0000
23	P	A	-1.7903
24	R	A	-3.5300
25	E	A	-3.5737
26	E	A	-3.2176
27	R	A	-3.2672
28	E	A	-3.2116
29	L	A	-2.1316
30	E	A	-2.2310
31	F	A	-1.6472
32	E	A	-2.6053
33	F	A	-3.0456
34	E	A	-3.5060
35	D	A	-3.5895
36	E	A	-4.0525
37	K	A	-4.0520
38	S	A	0.0000
39	K	A	-3.9375
40	E	A	-4.1528
41	V	A	-2.7109
42	S	A	0.0000
43	K	A	-3.6544
44	E	A	-3.5485
45	L	A	0.0000
46	L	A	0.0000
47	R	A	-3.8699
48	R	A	-3.4249
49	M	A	0.0000
50	V	A	-4.1844
51	E	A	-4.1255
52	K	A	-3.5132
53	G	A	-3.1952
54	E	A	-2.7629
55	T	A	-2.0578
56	V	A	0.0000
57	K	A	-3.3267
58	V	A	0.0000
59	R	A	-3.1953
60	I	A	0.0000
61	H	A	-3.1597
62	V	A	0.0000
63	D	A	-4.5400
64	E	A	-4.0996
65	P	A	-3.1842
66	D	A	-4.3613
67	E	A	-3.7718
68	D	A	-3.6930
69	F	A	-2.4447
70	E	A	-3.3379
71	T	A	-2.4161
72	E	A	-3.3703
73	F	A	-2.2277
74	K	A	-3.0978
75	L	A	0.0000
76	D	A	-4.2797
77	R	A	-4.9884
78	E	A	-4.2512
79	E	A	-3.2784
80	S	A	0.0000
81	R	A	-3.9243
82	G	A	-2.2502
83	K	A	-2.2517
84	T	A	-1.4309
85	F	A	-1.4296
86	E	A	-2.1469
87	E	A	-1.9087
88	I	A	-1.9387
89	L	A	0.0000
90	E	A	-1.7599
91	T	A	0.0000
92	F	A	0.0000
93	V	A	0.0000
94	R	A	-1.7686
95	K	A	-1.5941
96	V	A	0.0000
97	E	A	0.0000
98	D	A	-3.0131
99	Y	A	-1.9081
100	V	A	0.0000
101	L	A	-1.7338
102	E	A	-2.9262
103	K	A	-2.5078
104	T	A	-1.6022
105	G	A	-0.9812
106	L	A	-0.0235
107	V	A	0.7989
108	G	A	-0.3039
109	I	A	0.0000
110	E	A	-2.8442
111	V	A	0.0000
112	T	A	-1.4935
113	V	A	0.0000
114	S	A	0.0000
115	V	A	0.0000
116	K	A	-1.8407
117	L	A	-0.3465

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	-1.7264	1.3508
4.5	-1.9244	0.8848
5.0	-2.1854	0.7057
5.5	-2.4654	0.6561
6.0	-2.7156	0.6087
6.5	-2.8915	0.5754
7.0	-2.9738	0.5637
7.5	-2.983	0.5739
8.0	-2.9514	0.5984
8.5	-2.8972	0.6294
9.0	-2.8254	0.6623