Project name: 27y

Chain sequence(s)	A: MDSTSQSLISLFGTVTNTDALNALSELNSADFYIKMAQGELAKDNPDLDAVNSYLSKAQSSLDSAKALIAKVTDTETQNQLTAVYNDLLTKLNDLKAKIA
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                                          (00:01:29)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/26d83643fa437ba/tmp/folded.pdb                (00:01:29)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:12)

• Minimal score value: -3.3372
• Maximal score value: 1.4829
• Average score: -0.9779
• Total score value: -97.7929

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	0.1880
2	D	A	-1.0751
3	S	A	-0.8564
4	T	A	0.0000
5	S	A	-0.3195
6	Q	A	-0.4682
7	S	A	-0.1689
8	L	A	0.0000
9	I	A	1.3448
10	S	A	0.6199
11	L	A	0.0000
12	F	A	1.4829
13	G	A	0.5029
14	T	A	0.3577
15	V	A	0.3123
16	T	A	-0.0184
17	N	A	-0.8451
18	T	A	-0.7894
19	D	A	-1.3794
20	A	A	0.0000
21	L	A	-0.0138
22	N	A	-1.3983
23	A	A	0.0000
24	L	A	0.0000
25	S	A	-0.8589
26	E	A	-1.3733
27	L	A	0.0000
28	N	A	-0.5256
29	S	A	-0.4711
30	A	A	0.0000
31	D	A	0.0000
32	F	A	0.7767
33	Y	A	0.1659
34	I	A	0.0000
35	K	A	-0.4357
36	M	A	0.1290
37	A	A	0.0000
38	Q	A	-1.1470
39	G	A	-1.1036
40	E	A	0.0000
41	L	A	-1.5481
42	A	A	-1.5636
43	K	A	-3.2459
44	D	A	-3.3372
45	N	A	-2.9506
46	P	A	-2.6238
47	D	A	-2.7808
48	L	A	-1.3532
49	D	A	-2.4003
50	A	A	-1.5052
51	V	A	0.0000
52	N	A	-2.1686
53	S	A	-1.3172
54	Y	A	-0.7359
55	L	A	0.0000
56	S	A	-1.3307
57	K	A	-1.6341
58	A	A	0.0000
59	Q	A	-1.4716
60	S	A	-1.5474
61	S	A	0.0000
62	L	A	0.0000
63	D	A	-2.6949
64	S	A	-1.8110
65	A	A	0.0000
66	K	A	-2.6271
67	A	A	-1.4626
68	L	A	-1.5031
69	I	A	0.0000
70	A	A	-1.2241
71	K	A	-2.1751
72	V	A	0.0000
73	T	A	-1.6909
74	D	A	-2.6082
75	T	A	-2.2241
76	E	A	-2.9876
77	T	A	-2.1681
78	Q	A	-2.3917
79	N	A	-2.5434
80	Q	A	-1.7331
81	L	A	0.0000
82	T	A	-1.6245
83	A	A	-1.0991
84	V	A	0.0000
85	Y	A	0.0000
86	N	A	-1.6773
87	D	A	-1.4207
88	L	A	0.0000
89	L	A	-1.3233
90	T	A	-1.6694
91	K	A	-1.9930
92	L	A	0.0000
93	N	A	-2.8250
94	D	A	-3.1480
95	L	A	0.0000
96	K	A	-2.4531
97	A	A	-2.0021
98	K	A	-2.3384
99	I	A	-0.8660
100	A	A	-0.6262

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	-0.602	3.31
4.5	-0.6941	3.31
5.0	-0.798	3.31
5.5	-0.8996	3.31
6.0	-0.9836	3.31
6.5	-1.0394	3.31
7.0	-1.069	3.31
7.5	-1.081	3.31
8.0	-1.0801	3.31
8.5	-1.063	3.31
9.0	-1.0231	3.31