Project name: hdrc

Chain sequence(s)	A: GIPEFKQKALVAKVSQREEMVKKCLGELTEVCKSLGKVFGVHYFNIFNTVTLKKLAESLSSDPEVLLQIDGVTEDKLEKYGAEVISVLQKYSEWTSPAEDS
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                                          (00:03:05)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c306ace72b1cb53/tmp/folded.pdb                (00:03:05)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:18)

• Minimal score value: -3.9011
• Maximal score value: 2.0511
• Average score: -1.0862
• Total score value: -109.7022

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	G	A	0.2545
2	I	A	1.4476
3	P	A	0.1755
4	E	A	-1.4046
5	F	A	-0.2795
6	K	A	-1.8704
7	Q	A	-2.2408
8	K	A	-2.2265
9	A	A	-0.3984
10	L	A	1.1688
11	V	A	2.0511
12	A	A	0.5811
13	K	A	-0.6812
14	V	A	0.1617
15	S	A	-1.2046
16	Q	A	-1.7106
17	R	A	-2.7594
18	E	A	-3.5980
19	E	A	-3.6113
20	M	A	0.0000
21	V	A	0.0000
22	K	A	-3.9011
23	K	A	-3.1274
24	C	A	0.0000
25	L	A	-1.8159
26	G	A	-1.8179
27	E	A	-1.8930
28	L	A	0.0000
29	T	A	-1.4348
30	E	A	-2.5550
31	V	A	0.0000
32	C	A	0.0000
33	K	A	-2.0415
34	S	A	-1.4101
35	L	A	0.0000
36	G	A	0.0000
37	K	A	-1.0627
38	V	A	1.1144
39	F	A	0.9659
40	G	A	0.1520
41	V	A	0.1526
42	H	A	-0.5059
43	Y	A	-0.4948
44	F	A	1.0440
45	N	A	0.0358
46	I	A	0.0000
47	F	A	0.0000
48	N	A	-1.2276
49	T	A	-0.7122
50	V	A	-1.0704
51	T	A	0.0000
52	L	A	0.0000
53	K	A	-2.2996
54	K	A	-2.3325
55	L	A	0.0000
56	A	A	0.0000
57	E	A	-3.0012
58	S	A	-1.4371
59	L	A	0.0000
60	S	A	-0.9620
61	S	A	-1.0986
62	D	A	-1.0491
63	P	A	-1.6154
64	E	A	-2.1331
65	V	A	-0.9096
66	L	A	0.0000
67	L	A	-2.0080
68	Q	A	-2.0724
69	I	A	0.0000
70	D	A	-2.5928
71	G	A	-1.7499
72	V	A	0.0000
73	T	A	-2.6589
74	E	A	-3.7546
75	D	A	-3.7472
76	K	A	-2.7536
77	L	A	-2.8467
78	E	A	-3.6586
79	K	A	-2.9623
80	Y	A	0.0000
81	G	A	0.0000
82	A	A	-1.0866
83	E	A	-1.2684
84	V	A	0.0000
85	I	A	-0.5022
86	S	A	-0.6706
87	V	A	-0.8304
88	L	A	0.0000
89	Q	A	-1.8102
90	K	A	-1.6127
91	Y	A	0.0000
92	S	A	-1.3685
93	E	A	-2.4812
94	W	A	-0.6748
95	T	A	-0.6345
96	S	A	-0.7473
97	P	A	-1.0663
98	A	A	-1.9172
99	E	A	-3.1507
100	D	A	-2.9996
101	S	A	-1.4872

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	-0.7213	4.0287
4.5	-0.8497	3.9687
5.0	-1.0138	3.8793
5.5	-1.1789	3.7754
6.0	-1.3046	3.6733
6.5	-1.3584	3.5894
7.0	-1.3367	3.5366
7.5	-1.2648	3.512
8.0	-1.169	3.5029
8.5	-1.0606	3.4998
9.0	-0.9418	3.4988