Project name: H4A12-BAS

Chain sequence(s)	A: MEVTLEQSPKELTAKEGEKVELNCVLRDSSCPLPSASTYWLRQKPGATKKESLSNGGRFVLTTNKTSKSSTLTITSAKPEDTATYICKAYPGGYCDGIYYYEGGGTKLT
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                                          (00:01:41)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5c82faf1b75ea9b/tmp/folded.pdb                (00:01:41)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:14)

• Minimal score value: -4.0157
• Maximal score value: 2.3861
• Average score: -1.0015
• Total score value: -109.1619

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	-0.3805
2	E	A	-1.8518
3	V	A	-1.5764
4	T	A	-1.8972
5	L	A	0.0000
6	E	A	-2.7177
7	Q	A	-1.9202
8	S	A	-1.9571
9	P	A	-2.1570
10	K	A	-3.1324
11	E	A	-2.7940
12	L	A	-1.2412
13	T	A	-0.8669
14	A	A	-2.0228
15	K	A	-3.5573
16	E	A	-4.0157
17	G	A	-3.0417
18	E	A	-3.7322
19	K	A	-3.3911
20	V	A	0.0000
21	E	A	-1.8552
22	L	A	0.0000
23	N	A	-1.1740
24	C	A	0.0000
25	V	A	-1.2587
26	L	A	0.0000
27	R	A	-2.8648
28	D	A	-2.5978
29	S	A	-1.5974
30	S	A	-0.8471
31	C	A	0.0000
32	P	A	-0.8075
33	L	A	0.0000
34	P	A	-0.8800
35	S	A	-0.8954
36	A	A	0.0842
37	S	A	0.1694
38	T	A	0.2174
39	Y	A	0.5071
40	W	A	0.0000
41	L	A	0.0000
42	R	A	-1.8642
43	Q	A	-2.3770
44	K	A	-2.2852
45	P	A	-1.0365
46	G	A	-1.0525
47	A	A	-1.6320
48	T	A	-1.6893
49	K	A	-3.1094
50	K	A	-3.3276
51	E	A	-2.8393
52	S	A	-1.2471
53	L	A	-0.5970
54	S	A	-0.7813
55	N	A	-1.2184
56	G	A	-1.1569
57	G	A	-1.0415
58	R	A	-1.0796
59	F	A	0.0000
60	V	A	0.1332
61	L	A	0.1159
62	T	A	-0.2575
63	T	A	-0.9524
64	N	A	-1.9656
65	K	A	-2.4899
66	T	A	-1.4012
67	S	A	-1.2823
68	K	A	-1.5838
69	S	A	-1.3194
70	S	A	0.0000
71	T	A	-0.3106
72	L	A	0.0000
73	T	A	-0.8118
74	I	A	0.0000
75	T	A	-1.4394
76	S	A	-2.2944
77	A	A	0.0000
78	K	A	-2.9653
79	P	A	-2.2134
80	E	A	-2.4846
81	D	A	0.0000
82	T	A	-1.2094
83	A	A	0.0000
84	T	A	-1.3383
85	Y	A	0.0000
86	I	A	-0.8769
87	C	A	0.0000
88	K	A	-0.5371
89	A	A	0.0000
90	Y	A	0.8040
91	P	A	0.0000
92	G	A	0.1153
93	G	A	0.6255
94	Y	A	1.8577
95	C	A	1.0358
96	D	A	0.3106
97	G	A	0.8432
98	I	A	2.1564
99	Y	A	2.3861
100	Y	A	1.1334
101	Y	A	0.0000
102	E	A	-2.0280
103	G	A	0.0000
104	G	A	-1.7401
105	G	A	-1.7702
106	T	A	0.0000
107	K	A	-1.9982
108	L	A	0.0000
109	T	A	-1.0214

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	-0.944	3.3471
4.5	-1.0251	3.3008
5.0	-1.1271	3.254
5.5	-1.2258	3.2071
6.0	-1.2934	3.1604
6.5	-1.3072	3.1146
7.0	-1.2648	3.0713
7.5	-1.1848	3.0343
8.0	-1.0869	3.0143
8.5	-0.9812	3.006
9.0	-0.872	2.9973