Project name: 8647016f769d6a1

Chain sequence(s)	A: NFMLNQPHSVSESPGKTVTISCTRSSGNIDSNYVQWYQQRPGSAPITVIYEDNQRPSGVPDRFAGSIDRSSNSASLTISGLKTEDEADYYCQSYDARNVVFGGGTRLTVL
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                                          (00:01:23)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8647016f769d6a1/tmp/folded.pdb                (00:01:23)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:05)

• Minimal score value: -2.9226
• Maximal score value: 2.0833
• Average score: -0.7301
• Total score value: -80.3129

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	N	A	-1.3938
2	F	A	0.0000
3	M	A	0.6921
4	L	A	0.0000
5	N	A	-1.1549
6	Q	A	-1.1008
7	P	A	-1.2725
8	H	A	-1.8283
9	S	A	-1.3078
10	V	A	-0.6823
11	S	A	-0.3266
12	E	A	-0.7100
13	S	A	-0.4701
14	P	A	-1.0580
15	G	A	-1.5363
16	K	A	-1.9624
17	T	A	-1.1849
18	V	A	0.0000
19	T	A	-0.1614
20	I	A	0.0000
21	S	A	-0.4692
22	C	A	0.0000
23	T	A	-0.7586
24	R	A	0.0000
25	S	A	-0.6587
26	S	A	-0.8093
27	G	A	-1.3031
28	N	A	-2.0928
29	I	A	0.0000
30	D	A	-1.5967
31	S	A	-1.0697
32	N	A	-0.5590
33	Y	A	0.0004
34	V	A	0.0000
35	Q	A	-0.2380
36	W	A	0.0000
37	Y	A	0.7573
38	Q	A	0.0000
39	Q	A	-1.2498
40	R	A	-2.2599
41	P	A	-1.4468
42	G	A	-1.0263
43	S	A	-0.6822
44	A	A	-0.1188
45	P	A	0.1656
46	I	A	1.4838
47	T	A	0.7857
48	V	A	0.0000
49	I	A	0.0000
50	Y	A	-0.9333
51	E	A	-1.5502
52	D	A	-1.4982
53	N	A	-2.0943
54	Q	A	-2.2504
55	R	A	-1.9961
56	P	A	-0.5589
57	S	A	-0.7125
58	G	A	-0.8746
59	V	A	-0.7456
60	P	A	-1.3180
61	D	A	-2.2631
62	R	A	-1.3222
63	F	A	0.0000
64	A	A	-1.1575
65	G	A	-1.0753
66	S	A	-1.1994
67	I	A	-1.1074
68	D	A	-2.3116
69	R	A	-2.9226
70	S	A	-1.6922
71	S	A	-1.3956
72	N	A	-1.8415
73	S	A	-1.4601
74	A	A	0.0000
75	S	A	-0.4948
76	L	A	0.0000
77	T	A	-0.2236
78	I	A	0.0000
79	S	A	-1.1784
80	G	A	-1.1751
81	L	A	0.0000
82	K	A	-1.8864
83	T	A	-1.4692
84	E	A	-2.6202
85	D	A	0.0000
86	E	A	-2.4975
87	A	A	0.0000
88	D	A	-2.1985
89	Y	A	0.0000
90	Y	A	0.0802
91	C	A	0.0000
92	Q	A	0.0000
93	S	A	0.0000
94	Y	A	0.8878
95	D	A	-0.8306
96	A	A	-0.9131
97	R	A	-1.9451
98	N	A	-0.5381
99	V	A	1.6164
100	V	A	0.0000
101	F	A	2.0833
102	G	A	0.4243
103	G	A	-0.6973
104	G	A	-1.0186
105	T	A	0.0000
106	R	A	-2.6525
107	L	A	0.0000
108	T	A	-0.8521
109	V	A	-0.4988
110	L	A	1.1697

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	-0.6385	4.3744
4.5	-0.6963	4.3744
5.0	-0.7626	4.3744
5.5	-0.8293	4.3744
6.0	-0.8882	4.3744
6.5	-0.9341	4.3744
7.0	-0.9675	4.3744
7.5	-0.9919	4.3744
8.0	-1.0084	4.3743
8.5	-1.0158	4.3742
9.0	-1.0137	4.3737