Project name: 8987430e24420af

Chain sequence(s)	A: QVMTQTPLSLPVTLGQPASISCRSSESLVYSDGNIYLTWFQQRPGQSPRRLIYKVSNRDSGVPDRFSGSGSGTAFTLRISRVEAEDVGVYYCMGATRWPLYSFGQGTKLEIK
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                                          (00:01:51)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8987430e24420af/tmp/folded.pdb                (00:01:51)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:35)

• Minimal score value: -3.1091
• Maximal score value: 2.404
• Average score: -0.5475
• Total score value: -61.3148

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	0.6162
2	V	A	1.2856
3	M	A	0.0000
4	T	A	-0.1430
5	Q	A	0.0000
6	T	A	-0.1532
7	P	A	0.3543
8	L	A	1.0874
9	S	A	0.2024
10	L	A	-0.1417
11	P	A	-0.9517
12	V	A	0.0000
13	T	A	-1.0256
14	L	A	-0.8551
15	G	A	-1.6219
16	Q	A	-2.0707
17	P	A	-1.9006
18	A	A	0.0000
19	S	A	-0.6027
20	I	A	0.0000
21	S	A	-0.5692
22	C	A	0.0000
23	R	A	-1.7718
24	S	A	0.0000
25	S	A	-0.9152
26	E	A	-1.7943
27	S	A	-0.8442
28	L	A	0.0000
29	V	A	0.4122
30	Y	A	0.3619
31	S	A	-0.6465
32	D	A	-1.7709
33	G	A	-0.9761
34	N	A	-0.6793
35	I	A	0.0567
36	Y	A	0.4189
37	L	A	0.0000
38	T	A	-0.0982
39	W	A	0.0000
40	F	A	-0.3285
41	Q	A	0.0000
42	Q	A	-1.6124
43	R	A	-2.1918
44	P	A	-1.3488
45	G	A	-1.5485
46	Q	A	-2.2627
47	S	A	-1.6993
48	P	A	-1.6659
49	R	A	-2.1565
50	R	A	-1.3754
51	L	A	0.0000
52	I	A	0.0000
53	Y	A	-0.8915
54	K	A	-1.3010
55	V	A	-0.8409
56	S	A	-1.1931
57	N	A	-1.8956
58	R	A	-2.1981
59	D	A	-1.4535
60	S	A	-0.9565
61	G	A	-0.9539
62	V	A	-1.3081
63	P	A	-1.3471
64	D	A	-2.3998
65	R	A	-2.1365
66	F	A	0.0000
67	S	A	-1.3282
68	G	A	0.0000
69	S	A	-0.8289
70	G	A	-0.6405
71	S	A	-0.4676
72	G	A	-0.6235
73	T	A	-1.0946
74	A	A	-1.0834
75	F	A	0.0000
76	T	A	-0.7608
77	L	A	0.0000
78	R	A	-1.5940
79	I	A	0.0000
80	S	A	-2.2312
81	R	A	-3.1091
82	V	A	0.0000
83	E	A	-2.3966
84	A	A	-1.3208
85	E	A	-2.2973
86	D	A	0.0000
87	V	A	-0.9650
88	G	A	0.0000
89	V	A	-0.2860
90	Y	A	0.0000
91	Y	A	0.1262
92	C	A	0.0000
93	M	A	1.4460
94	G	A	0.0000
95	A	A	1.1986
96	T	A	0.0000
97	R	A	0.1463
98	W	A	1.2348
99	P	A	1.3048
100	L	A	1.7618
101	Y	A	2.4040
102	S	A	1.8865
103	F	A	1.9590
104	G	A	0.0000
105	Q	A	-0.3057
106	G	A	0.0000
107	T	A	0.0000
108	K	A	-0.5851
109	L	A	0.0000
110	E	A	-0.9694
111	I	A	-0.5758
112	K	A	-1.5176

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	-0.4481	4.5351
4.5	-0.4954	4.5351
5.0	-0.551	4.5351
5.5	-0.6063	4.5351
6.0	-0.652	4.5351
6.5	-0.6802	4.5351
7.0	-0.6895	4.535
7.5	-0.6846	4.535
8.0	-0.6703	4.5349
8.5	-0.6488	4.5345
9.0	-0.6225	4.5332