Project name: 8a9bfa6594e716a

Chain sequence(s)	A: ELTQTPLSSPVTLGQPASVSCSSSQSLVRSDGNTYLSWLHQRPGQPPRLLIYEISKRFSGVPDRFSGSGAGTDFTLKISRVEAEDVGVFYCMQATQFPWTFGQGTKVEIK
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                                          (00:01:45)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8a9bfa6594e716a/tmp/folded.pdb                (00:01:45)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:27)

• Minimal score value: -2.9314
• Maximal score value: 1.6309
• Average score: -0.5972
• Total score value: -65.6945

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	-1.7942
2	L	A	0.0000
3	T	A	-0.5511
4	Q	A	0.0000
5	T	A	0.0701
6	P	A	0.2980
7	L	A	1.0784
8	S	A	0.1278
9	S	A	-0.3162
10	P	A	-0.9252
11	V	A	0.0000
12	T	A	-0.9208
13	L	A	-0.7161
14	G	A	-1.3440
15	Q	A	-1.7055
16	P	A	-1.6875
17	A	A	-0.9431
18	S	A	-0.5583
19	V	A	0.0000
20	S	A	-0.5474
21	C	A	0.0000
22	S	A	-1.4161
23	S	A	-1.6046
24	S	A	-1.6047
25	Q	A	-1.7405
26	S	A	-1.0125
27	L	A	0.0000
28	V	A	-0.1699
29	R	A	-1.8467
30	S	A	-1.6502
31	D	A	-2.4377
32	G	A	-1.6119
33	N	A	-1.1399
34	T	A	0.0000
35	Y	A	0.1066
36	L	A	0.0000
37	S	A	0.4398
38	W	A	0.0000
39	L	A	0.2054
40	H	A	0.0000
41	Q	A	-1.4066
42	R	A	-2.1412
43	P	A	-1.3089
44	G	A	-1.4898
45	Q	A	-2.0722
46	P	A	-1.4950
47	P	A	-1.2844
48	R	A	-1.2032
49	L	A	0.0608
50	L	A	0.0000
51	I	A	0.0000
52	Y	A	0.0804
53	E	A	-0.5811
54	I	A	-0.4297
55	S	A	-0.8926
56	K	A	-1.4785
57	R	A	-1.1548
58	F	A	0.1456
59	S	A	-0.2500
60	G	A	-0.6712
61	V	A	0.0000
62	P	A	-1.2254
63	D	A	-2.4312
64	R	A	-2.2022
65	F	A	0.0000
66	S	A	-1.2594
67	G	A	0.0000
68	S	A	-0.9706
69	G	A	-0.9693
70	A	A	-0.5011
71	G	A	-0.7280
72	T	A	-1.2399
73	D	A	-2.1763
74	F	A	0.0000
75	T	A	-0.8438
76	L	A	0.0000
77	K	A	-1.3297
78	I	A	0.0000
79	S	A	-2.1149
80	R	A	-2.9314
81	V	A	0.0000
82	E	A	-2.1574
83	A	A	-1.1767
84	E	A	-2.2115
85	D	A	0.0000
86	V	A	-0.8306
87	G	A	0.0000
88	V	A	-0.3012
89	F	A	0.0000
90	Y	A	0.3153
91	C	A	0.0000
92	M	A	1.1605
93	Q	A	0.0000
94	A	A	0.6459
95	T	A	0.0000
96	Q	A	-0.0281
97	F	A	1.6189
98	P	A	1.3748
99	W	A	1.6309
100	T	A	1.0459
101	F	A	1.4962
102	G	A	0.0000
103	Q	A	-0.3823
104	G	A	0.0000
105	T	A	0.0000
106	K	A	-0.6283
107	V	A	0.0000
108	E	A	-0.8896
109	I	A	-0.4513
110	K	A	-1.5123

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	-0.1866	6.3689
4.5	-0.2431	6.3349
5.0	-0.3106	6.2907
5.5	-0.3789	6.2605
6.0	-0.4374	6.2605
6.5	-0.4762	6.2605
7.0	-0.4931	6.2605
7.5	-0.4944	6.2605
8.0	-0.4866	6.2605
8.5	-0.4712	6.2605
9.0	-0.4474	6.2605