Project name: bebbd38e19f9dfd

Chain sequence(s)	A: QVMTQTPLSLPVTLGQPASISCRSSQSLVKSDGNTYLNWFQQRPGQSPRRLIYKVSNRDSGVPDRFSGSGSGTDFTLKISRVEAEDVGVYYCMGATHWPPYTFGQGTKLEIK
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                                          (00:01:48)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/bebbd38e19f9dfd/tmp/folded.pdb                (00:01:48)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:31)

• Minimal score value: -2.9177
• Maximal score value: 1.7738
• Average score: -0.7412
• Total score value: -83.0156

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	Q	A	-0.0544
2	V	A	1.0555
3	M	A	0.0000
4	T	A	-0.4071
5	Q	A	0.0000
6	T	A	-0.1998
7	P	A	0.3200
8	L	A	1.0580
9	S	A	0.1474
10	L	A	-0.1400
11	P	A	-0.6990
12	V	A	0.0000
13	T	A	-0.7981
14	L	A	-0.4683
15	G	A	-1.2395
16	Q	A	-1.6887
17	P	A	-1.7907
18	A	A	0.0000
19	S	A	-0.7284
20	I	A	0.0000
21	S	A	-1.1331
22	C	A	0.0000
23	R	A	-2.5739
24	S	A	0.0000
25	S	A	-1.1235
26	Q	A	-1.6626
27	S	A	-1.3362
28	L	A	0.0000
29	V	A	-0.6694
30	K	A	-1.9932
31	S	A	-1.8384
32	D	A	-2.6751
33	G	A	-1.9873
34	N	A	-2.0264
35	T	A	-1.0781
36	Y	A	-0.5065
37	L	A	0.0000
38	N	A	-0.3804
39	W	A	0.0000
40	F	A	-0.5110
41	Q	A	0.0000
42	Q	A	-1.6062
43	R	A	-1.9249
44	P	A	-1.2150
45	G	A	-1.4811
46	Q	A	-2.2150
47	S	A	-1.7385
48	P	A	-1.7680
49	R	A	-2.3457
50	R	A	-1.5778
51	L	A	0.0000
52	I	A	0.0000
53	Y	A	-1.1459
54	K	A	-1.6501
55	V	A	-1.0564
56	S	A	-1.2383
57	N	A	-1.9712
58	R	A	-2.3109
59	D	A	-1.5586
60	S	A	-0.9944
61	G	A	-0.9704
62	V	A	-1.3419
63	P	A	-1.2977
64	D	A	-2.3673
65	R	A	-2.0587
66	F	A	0.0000
67	S	A	-1.2973
68	G	A	0.0000
69	S	A	-0.9727
70	G	A	-1.2507
71	S	A	-1.0989
72	G	A	-1.0766
73	T	A	-1.9167
74	D	A	-2.8636
75	F	A	0.0000
76	T	A	-1.1401
77	L	A	0.0000
78	K	A	-1.5591
79	I	A	0.0000
80	S	A	-2.2454
81	R	A	-2.9177
82	V	A	0.0000
83	E	A	-1.9444
84	A	A	-0.9558
85	E	A	-1.8163
86	D	A	0.0000
87	V	A	-0.7008
88	G	A	0.0000
89	V	A	-0.3185
90	Y	A	0.0000
91	Y	A	0.0534
92	C	A	0.0000
93	M	A	0.0000
94	G	A	0.0000
95	A	A	0.5745
96	T	A	0.0000
97	H	A	-0.1379
98	W	A	1.0012
99	P	A	0.4728
100	P	A	0.6468
101	Y	A	1.7639
102	T	A	1.4640
103	F	A	1.7738
104	G	A	0.0000
105	Q	A	-0.1733
106	G	A	0.0000
107	T	A	0.0000
108	K	A	-0.8344
109	L	A	0.0000
110	E	A	-0.8204
111	I	A	-0.3528
112	K	A	-1.4104

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	-0.6487	4.99
4.5	-0.6963	4.9933
5.0	-0.7477	5.0031
5.5	-0.7938	5.0279
6.0	-0.8241	5.0753
6.5	-0.8326	5.1353
7.0	-0.8228	5.1831
7.5	-0.8019	5.2084
8.0	-0.7734	5.2183
8.5	-0.7377	5.2216
9.0	-0.6944	5.2223