Project name: b2d79912c1f948e

Chain sequence(s)	A: ELTQTPLSSPVTLGQPASISCRSSQSLVHSNGDTYLTWLQQRPGQPPRPLIYEISKRFSGVPDKFSGSGAGTDFTLKISRVEAEDVGVYYCMQTSQFPFTFGPGTKVDLK
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                                          (00:01:49)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b2d79912c1f948e/tmp/folded.pdb                (00:01:49)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:32)

• Minimal score value: -3.0342
• Maximal score value: 1.9832
• Average score: -0.6448
• Total score value: -70.9324

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	-1.8591
2	L	A	-1.1255
3	T	A	-0.7455
4	Q	A	0.0000
5	T	A	-0.1098
6	P	A	0.2865
7	L	A	1.0371
8	S	A	-0.1244
9	S	A	-0.5178
10	P	A	-1.1386
11	V	A	0.0000
12	T	A	-0.9562
13	L	A	-0.6697
14	G	A	-1.5275
15	Q	A	-2.0129
16	P	A	-1.8741
17	A	A	0.0000
18	S	A	-0.6460
19	I	A	0.0000
20	S	A	-0.7715
21	C	A	0.0000
22	R	A	-2.5880
23	S	A	0.0000
24	S	A	-1.8050
25	Q	A	-1.7641
26	S	A	-0.7772
27	L	A	0.0000
28	V	A	0.2156
29	H	A	-0.7475
30	S	A	-1.0922
31	N	A	-1.7812
32	G	A	-1.3054
33	D	A	-1.3011
34	T	A	0.0000
35	Y	A	0.0299
36	L	A	0.0000
37	T	A	0.0690
38	W	A	0.0000
39	L	A	0.0000
40	Q	A	0.0000
41	Q	A	-1.5054
42	R	A	-1.9847
43	P	A	-1.2208
44	G	A	-1.4849
45	Q	A	-2.1738
46	P	A	-1.6347
47	P	A	-1.4820
48	R	A	-1.7067
49	P	A	-0.7177
50	L	A	0.0000
51	I	A	0.0000
52	Y	A	-0.6084
53	E	A	-1.0570
54	I	A	-0.7528
55	S	A	-1.2467
56	K	A	-2.1650
57	R	A	-1.9869
58	F	A	-0.6431
59	S	A	-0.5829
60	G	A	-0.7520
61	V	A	-0.8704
62	P	A	-1.2121
63	D	A	-2.3659
64	K	A	-2.0413
65	F	A	0.0000
66	S	A	-1.4227
67	G	A	0.0000
68	S	A	-0.9453
69	G	A	-0.9478
70	A	A	-0.5676
71	G	A	-0.6445
72	T	A	-1.3377
73	D	A	-1.9862
74	F	A	0.0000
75	T	A	-0.9576
76	L	A	0.0000
77	K	A	-1.5448
78	I	A	0.0000
79	S	A	-2.2069
80	R	A	-3.0342
81	V	A	0.0000
82	E	A	-2.3102
83	A	A	-1.2638
84	E	A	-2.2705
85	D	A	0.0000
86	V	A	-1.0238
87	G	A	0.0000
88	V	A	-0.2994
89	Y	A	0.0000
90	Y	A	0.3212
91	C	A	0.0000
92	M	A	1.2118
93	Q	A	0.0000
94	T	A	0.8969
95	S	A	0.0000
96	Q	A	0.6673
97	F	A	1.9832
98	P	A	1.4369
99	F	A	1.9512
100	T	A	1.2539
101	F	A	1.6219
102	G	A	0.0000
103	P	A	0.2378
104	G	A	0.0000
105	T	A	0.0000
106	K	A	-0.9014
107	V	A	0.0000
108	D	A	-0.9200
109	L	A	-0.6146
110	K	A	-1.5181

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	-0.2746	6.1736
4.5	-0.3256	6.1736
5.0	-0.3847	6.1736
5.5	-0.4419	6.1736
6.0	-0.4855	6.1736
6.5	-0.5067	6.1736
7.0	-0.5067	6.1736
7.5	-0.4929	6.1736
8.0	-0.4714	6.1736
8.5	-0.4431	6.1736
9.0	-0.4069	6.1736