Project name: d811f62d097aee8

Chain sequence(s)	A: PLSSPVTLGQPASISCRSSQSLVHSDGNTYLSWLQQRPGQPPRLLIYKISNRFSGVPDRFSGSGAGTDFTLKISRVEAEDVGVYYCMQATQFPLFGQGTKLEIK
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                                          (00:01:29)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d811f62d097aee8/tmp/folded.pdb                (00:01:29)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:09)

• Minimal score value: -3.1169
• Maximal score value: 2.0776
• Average score: -0.6274
• Total score value: -65.2445

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	P	A	-0.0253
2	L	A	0.9589
3	S	A	0.0655
4	S	A	-0.4407
5	P	A	-0.9018
6	V	A	0.0000
7	T	A	-0.8920
8	L	A	-0.4955
9	G	A	-1.5183
10	Q	A	-2.0199
11	P	A	-1.9444
12	A	A	-1.1557
13	S	A	-0.7938
14	I	A	0.0000
15	S	A	-1.0672
16	C	A	0.0000
17	R	A	-2.7139
18	S	A	-1.6029
19	S	A	-1.4423
20	Q	A	-1.6713
21	S	A	-0.9322
22	L	A	0.0000
23	V	A	0.2888
24	H	A	-0.8116
25	S	A	-1.2728
26	D	A	-2.1772
27	G	A	-1.3147
28	N	A	-0.9036
29	T	A	0.0000
30	Y	A	0.4109
31	L	A	0.0000
32	S	A	0.4167
33	W	A	0.0000
34	L	A	-0.0640
35	Q	A	0.0000
36	Q	A	-1.4322
37	R	A	-1.7979
38	P	A	-1.1515
39	G	A	-1.3885
40	Q	A	-2.0710
41	P	A	-1.6163
42	P	A	-1.5773
43	R	A	-1.8855
44	L	A	-0.2928
45	L	A	0.0000
46	I	A	0.0000
47	Y	A	-0.0649
48	K	A	-0.9325
49	I	A	-0.5503
50	S	A	-0.9379
51	N	A	-1.3970
52	R	A	-1.1785
53	F	A	0.2799
54	S	A	-0.0980
55	G	A	-0.5107
56	V	A	-0.6063
57	P	A	-1.0647
58	D	A	-2.3322
59	R	A	-2.0874
60	F	A	0.0000
61	S	A	-1.3233
62	G	A	0.0000
63	S	A	-0.7644
64	G	A	-0.7864
65	A	A	-0.4216
66	G	A	-0.6552
67	T	A	-1.4320
68	D	A	-2.0026
69	F	A	0.0000
70	T	A	-0.9912
71	L	A	0.0000
72	K	A	-1.6251
73	I	A	0.0000
74	S	A	-2.3132
75	R	A	-3.1169
76	V	A	0.0000
77	E	A	-2.4381
78	A	A	-1.1366
79	E	A	-1.8430
80	D	A	0.0000
81	V	A	-0.7638
82	G	A	0.0000
83	V	A	-0.3002
84	Y	A	0.0000
85	Y	A	0.1679
86	C	A	0.0000
87	M	A	1.1113
88	Q	A	0.0000
89	A	A	0.8490
90	T	A	0.3805
91	Q	A	0.6343
92	F	A	2.0776
93	P	A	1.4427
94	L	A	1.7631
95	F	A	1.8471
96	G	A	0.0318
97	Q	A	-0.9159
98	G	A	-0.1530
99	T	A	-0.2323
100	K	A	-0.5751
101	L	A	0.0000
102	E	A	-1.0004
103	I	A	-0.5375
104	K	A	-1.5082

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	-0.3356	6.0904
4.5	-0.3827	6.0904
5.0	-0.435	6.0904
5.5	-0.4843	6.0904
6.0	-0.522	6.0904
6.5	-0.5422	6.0904
7.0	-0.5457	6.0904
7.5	-0.5372	6.0904
8.0	-0.5199	6.0904
8.5	-0.4947	6.0904
9.0	-0.463	6.0904