Project name: 2fb179cd9abbdf9

Chain sequence(s)	A: VLTQSPATLSLSPGERANLSCRASQSVSSYLAWYVQKPGQGPRLLIYDASNRATGIPARFSGSGSGTDFTLTISSLEPEDFVVYYCQQASNWPPITFGQGTRLEIK
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                                          (00:01:19)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/2fb179cd9abbdf9/tmp/folded.pdb                (00:01:19)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:00)

• Minimal score value: -2.8206
• Maximal score value: 1.624
• Average score: -0.5937
• Total score value: -62.9299

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	V	A	1.4731
2	L	A	0.0000
3	T	A	-0.4301
4	Q	A	0.0000
5	S	A	-0.9598
6	P	A	-0.7130
7	A	A	-0.7022
8	T	A	-0.8825
9	L	A	-0.6193
10	S	A	-0.5613
11	L	A	-0.6971
12	S	A	-1.0530
13	P	A	-1.5930
14	G	A	-1.8175
15	E	A	-2.3457
16	R	A	-2.8206
17	A	A	0.0000
18	N	A	-1.7316
19	L	A	0.0000
20	S	A	-1.0531
21	C	A	0.0000
22	R	A	-1.9986
23	A	A	0.0000
24	S	A	-0.7866
25	Q	A	-1.4848
26	S	A	-1.2223
27	V	A	0.0000
28	S	A	-0.4855
29	S	A	-0.2103
30	Y	A	0.7556
31	L	A	0.0000
32	A	A	0.0000
33	W	A	0.0000
34	Y	A	-0.1340
35	V	A	0.0000
36	Q	A	-1.6575
37	K	A	-1.8515
38	P	A	-1.2568
39	G	A	-1.4719
40	Q	A	-2.2958
41	G	A	-1.8842
42	P	A	-1.7065
43	R	A	-2.0270
44	L	A	-0.3463
45	L	A	0.0000
46	I	A	0.0000
47	Y	A	-0.0146
48	D	A	-0.9264
49	A	A	0.0000
50	S	A	-0.9542
51	N	A	-1.2962
52	R	A	-1.0835
53	A	A	-0.5644
54	T	A	-0.4338
55	G	A	-0.5311
56	I	A	-0.4308
57	P	A	-0.3332
58	A	A	-0.3114
59	R	A	-0.7062
60	F	A	0.0000
61	S	A	-0.6082
62	G	A	0.0000
63	S	A	-0.8963
64	G	A	-1.1905
65	S	A	-1.0091
66	G	A	-1.0202
67	T	A	-1.7018
68	D	A	-2.1253
69	F	A	0.0000
70	T	A	-1.0148
71	L	A	0.0000
72	T	A	-1.0281
73	I	A	0.0000
74	S	A	-1.5526
75	S	A	-1.6934
76	L	A	0.0000
77	E	A	-2.0128
78	P	A	-1.5705
79	E	A	-2.3299
80	D	A	0.0000
81	F	A	-0.9439
82	V	A	0.0000
83	V	A	0.0000
84	Y	A	0.0000
85	Y	A	-0.0748
86	C	A	0.0000
87	Q	A	1.0929
88	Q	A	0.0000
89	A	A	0.5851
90	S	A	-0.0464
91	N	A	-0.5368
92	W	A	0.6741
93	P	A	0.1744
94	P	A	0.3083
95	I	A	1.2458
96	T	A	1.2701
97	F	A	1.6240
98	G	A	0.0000
99	Q	A	-0.8609
100	G	A	0.0000
101	T	A	0.0000
102	R	A	-2.0799
103	L	A	0.0000
104	E	A	-0.9515
105	I	A	0.5130
106	K	A	-1.0134

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	-0.2615	5.2398
4.5	-0.2996	5.2398
5.0	-0.3477	5.2398
5.5	-0.3981	5.2398
6.0	-0.4429	5.2398
6.5	-0.476	5.2398
7.0	-0.4952	5.2398
7.5	-0.5034	5.2397
8.0	-0.5053	5.2397
8.5	-0.5025	5.2395
9.0	-0.4947	5.2389