Project name: c615d91081f390d

Chain sequence(s)	A: NFMLTQPHSVSESPGKTVTISCTGSSGNIARFSVQWYQQRPGSGPITVIYENSQRPSGVPDRFSGSIDTSSNSASLTISGLKIEDEGDYYCKALAFGCQFQGYYEGGGTKLTV
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	No
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]       runJob:   FoldX not utilized. Treating input pdb file as it was already optimized.    (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:01)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c615d91081f390d/tmp/folded.pdb                (00:00:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:46)

• Minimal score value: -2.5538
• Maximal score value: 1.6786
• Average score: -0.5528
• Total score value: -62.4689

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	-1.0112
2	F	A	-0.0680
3	M	A	0.5262
4	L	A	0.0000
5	T	A	-0.3081
6	Q	A	0.0000
7	P	A	-0.9524
8	H	A	-1.6978
9	S	A	-1.4281
10	V	A	-0.6784
11	S	A	-0.7513
12	E	A	-1.4119
13	S	A	-1.0928
14	P	A	-1.2832
15	G	A	-1.6815
16	K	A	-2.4694
17	T	A	-1.4579
18	V	A	0.0000
19	T	A	-0.1771
20	I	A	0.0000
21	S	A	-0.1319
22	C	A	0.0000
23	T	A	-0.2035
24	G	A	0.0000
25	S	A	-0.2865
26	S	A	-0.5938
27	G	A	-1.1295
28	N	A	-1.5100
29	I	A	0.0000
30	A	A	-1.1917
31	R	A	-1.6557
32	F	A	-0.4137
33	S	A	-0.5016
34	V	A	0.0000
35	Q	A	-0.8229
36	W	A	0.0000
37	Y	A	0.5169
38	Q	A	0.0000
39	Q	A	-1.3003
40	R	A	-2.0566
41	P	A	-1.3780
42	G	A	-1.1028
43	S	A	-0.9330
44	G	A	-0.6696
45	P	A	-0.1116
46	I	A	1.3366
47	T	A	0.7936
48	V	A	0.0000
49	I	A	0.0000
50	Y	A	-1.1397
51	E	A	-2.1940
52	N	A	-1.4883
53	S	A	-1.4437
54	Q	A	-1.9398
55	R	A	-1.9548
56	P	A	-0.5584
57	S	A	-0.7238
58	G	A	-0.8695
59	V	A	-0.7392
60	P	A	-1.2902
61	D	A	-2.1540
62	R	A	-1.2290
63	F	A	0.0000
64	S	A	-1.0580
65	G	A	-0.8033
66	S	A	-0.7300
67	I	A	-0.3692
68	D	A	-1.1542
69	T	A	-1.0670
70	S	A	-0.7238
71	S	A	-0.6908
72	N	A	-0.8620
73	S	A	0.0000
74	A	A	0.0000
75	S	A	-0.3231
76	L	A	0.0000
77	T	A	-0.2267
78	I	A	0.0000
79	S	A	-1.3252
80	G	A	-1.5213
81	L	A	0.0000
82	K	A	-1.3712
83	I	A	0.4585
84	E	A	-1.2844
85	D	A	0.0000
86	E	A	-1.6320
87	G	A	0.0000
88	D	A	-2.0552
89	Y	A	0.0000
90	Y	A	-0.5471
91	C	A	0.0000
92	K	A	-0.1716
93	A	A	0.0000
94	L	A	0.4914
95	A	A	1.0038
96	F	A	1.6786
97	G	A	0.6391
98	C	A	0.5310
99	Q	A	-0.2118
100	F	A	1.0538
101	Q	A	0.2503
102	G	A	0.8259
103	Y	A	1.4565
104	Y	A	0.7686
105	E	A	-0.5424
106	G	A	0.0000
107	G	A	-1.0547
108	G	A	-1.2395
109	T	A	0.0000
110	K	A	-2.5538
111	L	A	0.0000
112	T	A	-0.5876
113	V	A	-0.5076

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	-0.3147	4.7607
4.5	-0.3583	4.7607
5.0	-0.4122	4.7607
5.5	-0.4677	4.7607
6.0	-0.513	4.7607
6.5	-0.5392	4.7607
7.0	-0.5455	4.7607
7.5	-0.5371	4.7606
8.0	-0.5191	4.7606
8.5	-0.494	4.7605
9.0	-0.4635	4.7602