Project name: 30b26b279de760a

Chain sequence(s)	A: QYMWTVTVHTKRPIVLRMRFDTDEKLREMLLRLSDEIKMDKKDKSDDQLLEYHLKRASNTVGEGFVAKAKKCKGEAVHLIRIPLAHEDMMVKDIFINCHK
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                                          (00:02:55)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/30b26b279de760a/tmp/folded.pdb                (00:02:55)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:40)

• Minimal score value: -4.6506
• Maximal score value: 1.3574
• Average score: -1.6533
• Total score value: -165.3275

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	-1.7444
2	Y	A	-1.5013
3	M	A	-1.2586
4	W	A	0.0000
5	T	A	0.0000
6	V	A	0.0000
7	T	A	0.0000
8	V	A	0.0000
9	H	A	-0.7483
10	T	A	-1.1506
11	K	A	-3.0065
12	R	A	-2.2815
13	P	A	-0.6474
14	I	A	0.7555
15	V	A	1.3574
16	L	A	0.9608
17	R	A	-1.2388
18	M	A	-1.2029
19	R	A	-2.4518
20	F	A	-1.9065
21	D	A	-2.2121
22	T	A	-2.2538
23	D	A	-2.5635
24	E	A	-3.6827
25	K	A	-3.8409
26	L	A	0.0000
27	R	A	-3.2617
28	E	A	-3.5191
29	M	A	-2.2239
30	L	A	0.0000
31	L	A	-2.4980
32	R	A	-2.9857
33	L	A	-1.8420
34	S	A	0.0000
35	D	A	-2.7034
36	E	A	-2.8389
37	I	A	-2.2704
38	K	A	-2.9918
39	M	A	-1.7962
40	D	A	-3.7822
41	K	A	-4.6506
42	K	A	-4.3042
43	D	A	-4.4659
44	K	A	-4.1936
45	S	A	-2.3115
46	D	A	-2.1046
47	D	A	-2.4450
48	Q	A	-1.7886
49	L	A	-0.3698
50	L	A	0.0000
51	E	A	-1.2648
52	Y	A	-0.4536
53	H	A	-1.1974
54	L	A	0.0000
55	K	A	-2.3945
56	R	A	-2.6134
57	A	A	0.0000
58	S	A	0.0000
59	N	A	-2.6193
60	T	A	-1.8319
61	V	A	0.0000
62	G	A	-1.7681
63	E	A	-2.3056
64	G	A	-1.8213
65	F	A	0.0000
66	V	A	-1.4931
67	A	A	-1.9117
68	K	A	-2.3742
69	A	A	0.0000
70	K	A	-3.4119
71	K	A	-3.6073
72	C	A	0.0000
73	K	A	-3.6199
74	G	A	-3.1379
75	E	A	-3.1955
76	A	A	-1.5988
77	V	A	-1.3359
78	H	A	-1.2200
79	L	A	-0.5105
80	I	A	-0.8670
81	R	A	-2.0378
82	I	A	0.0000
83	P	A	-1.0992
84	L	A	-1.2547
85	A	A	-1.1331
86	H	A	-2.2667
87	E	A	-3.2854
88	D	A	-3.0269
89	M	A	-1.7840
90	M	A	-1.3355
91	V	A	-1.2430
92	K	A	-2.9948
93	D	A	-1.4688
94	I	A	0.0000
95	F	A	-0.8243
96	I	A	0.0000
97	N	A	0.0000
98	C	A	0.0000
99	H	A	-2.0288
100	K	A	-3.0259

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	-2.211	0.6164
4.5	-2.3154	0.6196
5.0	-2.4415	0.6288
5.5	-2.5549	0.6522
6.0	-2.6174	0.6993
6.5	-2.6076	0.7719
7.0	-2.5362	0.8596
7.5	-2.4289	0.9517
8.0	-2.304	1.0444
8.5	-2.1676	1.1369
9.0	-2.0181	1.2288