Project name: 2bf3bd09b670528

Chain sequence(s)	A: ELTQTPLSSPVTLGQPASISCRSSQSLVHRTGETFLSWLHQRPGQPPRVLIYKISNRVSGVPDRFSGSGAGTDFTLKISRVEAEDVGIYYCTQATQFPYTFGQGTKLEIK
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                                          (00:01:57)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/2bf3bd09b670528/tmp/folded.pdb                (00:01:57)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:39)

• Minimal score value: -2.9554
• Maximal score value: 2.0148
• Average score: -0.5711
• Total score value: -62.8235

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	E	A	-1.9562
2	L	A	0.0000
3	T	A	-1.1110
4	Q	A	0.0000
5	T	A	-0.2071
6	P	A	0.2651
7	L	A	1.0107
8	S	A	0.1436
9	S	A	-0.2264
10	P	A	-0.7559
11	V	A	0.0000
12	T	A	-0.8959
13	L	A	-0.7519
14	G	A	-1.5024
15	Q	A	-1.8027
16	P	A	-1.6892
17	A	A	0.0000
18	S	A	-0.5468
19	I	A	0.0000
20	S	A	-0.8613
21	C	A	0.0000
22	R	A	-2.9289
23	S	A	0.0000
24	S	A	-1.8828
25	Q	A	-1.7175
26	S	A	-0.8158
27	L	A	0.0000
28	V	A	0.4018
29	H	A	-0.9206
30	R	A	-1.9940
31	T	A	-1.3186
32	G	A	-1.1656
33	E	A	-1.1114
34	T	A	0.0000
35	F	A	0.4313
36	L	A	0.0000
37	S	A	0.4326
38	W	A	0.0000
39	L	A	0.2012
40	H	A	0.0000
41	Q	A	-1.5405
42	R	A	-2.2602
43	P	A	-1.3291
44	G	A	-1.5290
45	Q	A	-2.2312
46	P	A	-1.7454
47	P	A	-1.5311
48	R	A	-1.7890
49	V	A	0.1304
50	L	A	0.0000
51	I	A	0.0000
52	Y	A	0.0583
53	K	A	-1.0386
54	I	A	-0.5960
55	S	A	-0.8700
56	N	A	-1.3130
57	R	A	-1.1111
58	V	A	-0.2922
59	S	A	-0.5418
60	G	A	-0.7934
61	V	A	0.0000
62	P	A	-1.4784
63	D	A	-2.3629
64	R	A	-2.0865
65	F	A	0.0000
66	S	A	-1.1919
67	G	A	0.0000
68	S	A	-0.9509
69	G	A	-1.0317
70	A	A	-0.6603
71	G	A	-0.6837
72	T	A	-1.5873
73	D	A	-2.5569
74	F	A	0.0000
75	T	A	-1.0162
76	L	A	0.0000
77	K	A	-1.2662
78	I	A	0.0000
79	S	A	-2.0574
80	R	A	-2.9554
81	V	A	0.0000
82	E	A	-2.0011
83	A	A	-0.9227
84	E	A	-1.8146
85	D	A	0.0000
86	V	A	-0.5298
87	G	A	0.0000
88	I	A	-0.1786
89	Y	A	0.0000
90	Y	A	0.2784
91	C	A	0.0000
92	T	A	0.9960
93	Q	A	0.0000
94	A	A	1.0514
95	T	A	0.0000
96	Q	A	0.9134
97	F	A	2.0148
98	P	A	1.4532
99	Y	A	1.9234
100	T	A	1.2145
101	F	A	1.6223
102	G	A	0.0000
103	Q	A	-0.6025
104	G	A	0.0000
105	T	A	0.0000
106	K	A	-0.6216
107	L	A	0.0000
108	E	A	-0.4724
109	I	A	-0.2869
110	K	A	-1.3764

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	-0.3689	5.6993
4.5	-0.4152	5.6993
5.0	-0.4675	5.6993
5.5	-0.5172	5.6993
6.0	-0.5549	5.6993
6.5	-0.5737	5.6993
7.0	-0.574	5.6993
7.5	-0.5623	5.6993
8.0	-0.5439	5.6992
8.5	-0.5201	5.699
9.0	-0.4901	5.6985