Project name: 89-8

Chain sequence(s)	A: AWVDQTPKTTTKEAGESATINCVLKGSTSALCDTEWGFGKKGTTKKESLSNGGRMAETKNKASKPTSLGISDLGVEDSGTYYCKAHTRYSWDGLSCDTGVEGYSEGGGTFLAVKP
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                                          (00:02:31)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/814e9f51a1f71ab/tmp/folded.pdb                (00:02:31)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:19)

• Minimal score value: -3.481
• Maximal score value: 1.0338
• Average score: -0.9291
• Total score value: -106.8483

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	A	A	0.0603
2	W	A	0.3230
3	V	A	0.0000
4	D	A	-1.4884
5	Q	A	0.0000
6	T	A	-1.0716
7	P	A	-1.1403
8	K	A	-1.9078
9	T	A	-0.7324
10	T	A	-0.4207
11	T	A	-0.8390
12	K	A	-1.9633
13	E	A	-3.1208
14	A	A	-2.3495
15	G	A	-2.4131
16	E	A	-2.8453
17	S	A	-1.8795
18	A	A	0.0000
19	T	A	-0.3316
20	I	A	0.0000
21	N	A	-0.8685
22	C	A	0.0000
23	V	A	-0.4223
24	L	A	0.0000
25	K	A	-0.8261
26	G	A	-0.5227
27	S	A	-0.2078
28	T	A	-0.0229
29	S	A	0.0000
30	A	A	0.0000
31	L	A	-0.2751
32	C	A	-0.9690
33	D	A	-2.0180
34	T	A	0.0000
35	E	A	-2.3101
36	W	A	0.0000
37	G	A	-1.4769
38	F	A	0.0000
39	G	A	0.0000
40	K	A	-3.2263
41	K	A	-2.8696
42	G	A	-1.8278
43	T	A	-1.9742
44	T	A	-2.0297
45	K	A	-3.4014
46	K	A	-3.4810
47	E	A	-2.9510
48	S	A	-1.6021
49	L	A	-1.0558
50	S	A	-1.3792
51	N	A	-1.9895
52	G	A	-1.5270
53	G	A	-1.2762
54	R	A	-1.7162
55	M	A	-1.2504
56	A	A	-1.0805
57	E	A	-1.2870
58	T	A	-1.1207
59	K	A	-1.8287
60	N	A	-2.1450
61	K	A	-2.3918
62	A	A	-1.3264
63	S	A	-1.1392
64	K	A	-1.3906
65	P	A	-1.1656
66	T	A	0.0000
67	S	A	-0.6086
68	L	A	0.0000
69	G	A	-0.6036
70	I	A	0.0000
71	S	A	-1.7374
72	D	A	-2.8154
73	L	A	0.0000
74	G	A	-1.4264
75	V	A	-0.4466
76	E	A	-1.8187
77	D	A	0.0000
78	S	A	-1.1999
79	G	A	0.0000
80	T	A	-0.9123
81	Y	A	0.0000
82	Y	A	-0.8353
83	C	A	0.0000
84	K	A	-1.6030
85	A	A	0.0000
86	H	A	-1.3071
87	T	A	0.0000
88	R	A	-0.1740
89	Y	A	0.9402
90	S	A	0.3650
91	W	A	0.5741
92	D	A	-0.6928
93	G	A	0.3213
94	L	A	1.0338
95	S	A	0.0626
96	C	A	-0.5341
97	D	A	-1.4591
98	T	A	-0.5891
99	G	A	-0.0889
100	V	A	0.6253
101	E	A	-0.8377
102	G	A	-0.0268
103	Y	A	0.1582
104	S	A	-0.3839
105	E	A	-1.8998
106	G	A	-1.4741
107	G	A	-1.2682
108	G	A	-0.9422
109	T	A	0.0000
110	F	A	-0.3268
111	L	A	0.0000
112	A	A	-0.8386
113	V	A	0.0000
114	K	A	-2.3886
115	P	A	-1.2175

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	-0.6216	3.3398
4.5	-0.7075	3.1783
5.0	-0.8096	3.0694
5.5	-0.9063	2.9443
6.0	-0.9747	2.8313
6.5	-1.0001	2.7471
7.0	-0.9831	2.699
7.5	-0.9358	2.6857
8.0	-0.8695	2.6948
8.5	-0.7905	2.7151
9.0	-0.7027	2.7426