FMO DATABASE

FMODB ID: K84K3

Calculation Name: 6FYU-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose

Ligand 3-letter code: NAG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6FYU

Chain ID: A

ChEMBL ID:

UniProt ID: A0A097

Base Structure: X-ray

Registration Date: 2025-10-04

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	315
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4038951.000429
FMO2-HF: Nuclear repulsion	3915293.218303
FMO2-HF: Total energy	-123657.782125
FMO2-MP2: Total energy	-124012.529303

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:11:ASP)

Summations of interaction energy for fragment #1(A:11:ASP)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
0.687	2.764	-0.019	-0.958	-1.1	0.001

Interaction energy analysis for fragmet #1(A:11:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.044 / q_NPA : -0.021

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	13	ILE	0	0.054	0.046	3.856	1.786	3.863	-0.019	-0.958	-1.100	0.001
4	A	14	CYS	0	-0.039	-0.029	6.574	-1.082	-1.082	0.000	0.000	0.000	0.000
5	A	15	LEU	0	0.031	0.016	10.103	0.533	0.533	0.000	0.000	0.000	0.000
6	A	16	GLY	0	0.020	0.005	13.643	-0.194	-0.194	0.000	0.000	0.000	0.000
7	A	17	HIS	0	-0.056	-0.026	16.847	0.079	0.079	0.000	0.000	0.000	0.000
8	A	18	HIS	0	-0.007	-0.007	20.104	0.008	0.008	0.000	0.000	0.000	0.000
9	A	19	ALA	0	0.029	0.020	22.320	-0.031	-0.031	0.000	0.000	0.000	0.000
10	A	20	VAL	0	0.002	-0.003	24.635	0.045	0.045	0.000	0.000	0.000	0.000
11	A	21	SER	0	0.011	0.009	27.444	-0.033	-0.033	0.000	0.000	0.000	0.000
12	A	22	ASN	0	-0.010	-0.010	28.604	-0.029	-0.029	0.000	0.000	0.000	0.000
13	A	23	GLY	0	0.014	0.017	31.913	0.024	0.024	0.000	0.000	0.000	0.000
14	A	24	THR	0	-0.022	-0.013	32.507	0.023	0.023	0.000	0.000	0.000	0.000
15	A	25	LYS	1	0.845	0.920	35.232	0.321	0.321	0.000	0.000	0.000	0.000
16	A	26	VAL	0	0.003	0.003	36.072	0.026	0.026	0.000	0.000	0.000	0.000
17	A	27	ASN	0	-0.041	-0.030	38.821	-0.024	-0.024	0.000	0.000	0.000	0.000
18	A	28	THR	0	0.008	0.000	36.183	0.000	0.000	0.000	0.000	0.000	0.000
19	A	29	LEU	0	0.003	-0.010	39.670	0.008	0.008	0.000	0.000	0.000	0.000
20	A	30	THR	0	-0.004	0.006	36.594	0.009	0.009	0.000	0.000	0.000	0.000
21	A	31	GLU	-1	-0.849	-0.917	33.975	-0.492	-0.492	0.000	0.000	0.000	0.000
22	A	32	ARG	1	0.952	0.968	38.292	0.272	0.272	0.000	0.000	0.000	0.000
23	A	33	GLY	0	0.015	0.001	39.158	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	34	VAL	0	0.010	0.020	33.290	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	35	GLU	-1	-0.783	-0.876	31.668	-0.353	-0.353	0.000	0.000	0.000	0.000
26	A	36	VAL	0	-0.019	-0.008	31.207	-0.040	-0.040	0.000	0.000	0.000	0.000
27	A	37	VAL	0	-0.007	-0.007	26.927	0.022	0.022	0.000	0.000	0.000	0.000
28	A	38	ASN	0	0.005	-0.003	30.279	0.029	0.029	0.000	0.000	0.000	0.000
29	A	39	ALA	0	0.015	0.007	33.447	-0.021	-0.021	0.000	0.000	0.000	0.000
30	A	40	THR	0	0.010	0.018	36.952	0.023	0.023	0.000	0.000	0.000	0.000
31	A	41	GLU	-1	-0.704	-0.801	40.336	-0.159	-0.159	0.000	0.000	0.000	0.000
32	A	42	THR	0	-0.023	-0.042	43.460	0.006	0.006	0.000	0.000	0.000	0.000
33	A	43	VAL	0	-0.063	-0.033	46.091	0.006	0.006	0.000	0.000	0.000	0.000
34	A	44	GLU	-1	-0.738	-0.835	49.454	-0.080	-0.080	0.000	0.000	0.000	0.000
35	A	45	ARG	1	0.804	0.848	47.277	0.117	0.117	0.000	0.000	0.000	0.000
36	A	46	THR	0	-0.051	-0.018	51.109	0.003	0.003	0.000	0.000	0.000	0.000
37	A	47	ASN	0	-0.001	-0.008	53.850	0.002	0.002	0.000	0.000	0.000	0.000
38	A	48	ILE	0	0.036	0.025	55.485	0.003	0.003	0.000	0.000	0.000	0.000
39	A	49	PRO	0	-0.021	0.006	58.950	0.000	0.000	0.000	0.000	0.000	0.000
40	A	50	ARG	1	0.861	0.891	59.848	0.021	0.021	0.000	0.000	0.000	0.000
41	A	51	ILE	0	-0.013	0.013	63.277	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	52	CYS	0	-0.091	-0.019	59.169	0.004	0.004	0.000	0.000	0.000	0.000
43	A	53	SER	0	0.023	-0.011	63.356	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	54	LYS	1	0.884	0.949	58.624	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	55	GLY	0	0.000	-0.002	64.177	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	56	LYS	1	0.817	0.913	62.805	0.023	0.023	0.000	0.000	0.000	0.000
47	A	57	ARG	1	0.852	0.904	68.155	0.009	0.009	0.000	0.000	0.000	0.000
48	A	58	THR	0	0.029	-0.002	69.723	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	59	VAL	0	-0.016	-0.005	72.184	0.002	0.002	0.000	0.000	0.000	0.000
50	A	60	ASP	-1	-0.819	-0.885	74.003	-0.025	-0.025	0.000	0.000	0.000	0.000
51	A	61	LEU	0	0.013	0.004	75.640	0.002	0.002	0.000	0.000	0.000	0.000
52	A	62	GLY	0	0.024	0.021	77.758	0.001	0.001	0.000	0.000	0.000	0.000
53	A	63	GLN	0	0.041	0.002	79.295	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	64	CYS	0	-0.119	-0.030	82.148	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	65	GLY	0	0.023	0.017	81.468	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	66	LEU	0	0.041	0.002	77.571	0.001	0.001	0.000	0.000	0.000	0.000
57	A	67	LEU	0	-0.025	-0.002	81.447	0.001	0.001	0.000	0.000	0.000	0.000
58	A	68	GLY	0	0.042	0.024	84.687	0.001	0.001	0.000	0.000	0.000	0.000
59	A	69	THR	0	-0.053	-0.038	82.051	0.002	0.002	0.000	0.000	0.000	0.000
60	A	70	ILE	0	0.010	0.006	84.202	0.002	0.002	0.000	0.000	0.000	0.000
61	A	71	THR	0	0.035	0.008	87.740	0.001	0.001	0.000	0.000	0.000	0.000
62	A	72	GLY	0	0.077	0.035	89.584	0.001	0.001	0.000	0.000	0.000	0.000
63	A	73	PRO	0	-0.039	-0.010	88.757	0.001	0.001	0.000	0.000	0.000	0.000
64	A	74	PRO	0	0.035	-0.002	89.938	0.000	0.000	0.000	0.000	0.000	0.000
65	A	75	GLN	0	-0.049	-0.030	86.245	0.003	0.003	0.000	0.000	0.000	0.000
66	A	77	ASP	-1	-0.744	-0.830	86.683	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	78	GLN	0	-0.029	-0.014	83.332	0.001	0.001	0.000	0.000	0.000	0.000
68	A	79	PHE	0	-0.031	-0.031	80.020	0.001	0.001	0.000	0.000	0.000	0.000
69	A	80	LEU	0	-0.017	0.016	84.043	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	81	GLU	-1	-0.810	-0.880	85.121	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	82	PHE	0	0.030	0.032	77.517	0.001	0.001	0.000	0.000	0.000	0.000
72	A	83	SER	0	0.009	-0.008	78.132	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	84	ALA	0	-0.048	-0.023	74.269	0.001	0.001	0.000	0.000	0.000	0.000
74	A	85	ASP	-1	-0.777	-0.857	69.403	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	86	LEU	0	-0.059	-0.028	67.275	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	87	ILE	0	0.006	0.012	70.933	0.003	0.003	0.000	0.000	0.000	0.000
77	A	88	ILE	0	-0.007	-0.010	70.316	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	89	GLU	-1	-0.801	-0.886	73.490	-0.037	-0.037	0.000	0.000	0.000	0.000
79	A	90	ARG	1	0.761	0.830	71.116	0.026	0.026	0.000	0.000	0.000	0.000
80	A	91	ARG	1	0.916	0.954	73.044	0.044	0.044	0.000	0.000	0.000	0.000
81	A	92	GLU	-1	-0.852	-0.938	78.030	-0.029	-0.029	0.000	0.000	0.000	0.000
82	A	93	GLY	0	0.009	0.028	80.398	0.002	0.002	0.000	0.000	0.000	0.000
83	A	94	SER	0	-0.029	-0.014	81.899	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	95	ASP	-1	-0.788	-0.908	84.140	-0.030	-0.030	0.000	0.000	0.000	0.000
85	A	96	VAL	0	-0.035	-0.017	86.528	0.001	0.001	0.000	0.000	0.000	0.000
86	A	97	CYS	0	-0.075	-0.008	90.227	0.000	0.000	0.000	0.000	0.000	0.000
87	A	98	TYR	0	0.051	0.028	93.042	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	99	PRO	0	0.002	-0.002	93.882	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	100	GLY	0	0.043	0.005	92.815	0.001	0.001	0.000	0.000	0.000	0.000
90	A	101	LYS	1	0.878	0.939	88.853	0.036	0.036	0.000	0.000	0.000	0.000
91	A	102	PHE	0	0.059	0.026	86.961	0.001	0.001	0.000	0.000	0.000	0.000
92	A	103	VAL	0	-0.005	-0.005	87.733	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	104	ASN	0	-0.003	-0.011	84.830	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	105	GLU	-1	-0.825	-0.900	83.312	-0.040	-0.040	0.000	0.000	0.000	0.000
95	A	106	GLU	-1	-0.764	-0.875	76.853	-0.045	-0.045	0.000	0.000	0.000	0.000
96	A	107	ALA	0	0.006	0.006	79.126	0.000	0.000	0.000	0.000	0.000	0.000
97	A	108	LEU	0	0.004	0.008	80.060	0.001	0.001	0.000	0.000	0.000	0.000
98	A	109	ARG	1	0.800	0.874	78.396	0.040	0.040	0.000	0.000	0.000	0.000
99	A	110	GLN	0	-0.048	-0.029	75.014	0.001	0.001	0.000	0.000	0.000	0.000
100	A	111	ILE	0	0.022	0.011	76.062	0.001	0.001	0.000	0.000	0.000	0.000
101	A	112	LEU	0	-0.008	-0.005	77.935	0.002	0.002	0.000	0.000	0.000	0.000
102	A	113	ARG	1	0.733	0.855	73.168	0.044	0.044	0.000	0.000	0.000	0.000
103	A	114	GLU	-1	-0.938	-0.954	72.603	-0.036	-0.036	0.000	0.000	0.000	0.000
104	A	115	SER	0	-0.015	-0.021	74.094	0.003	0.003	0.000	0.000	0.000	0.000
105	A	116	GLY	0	0.024	0.015	75.039	0.002	0.002	0.000	0.000	0.000	0.000
106	A	117	GLY	0	0.022	-0.002	76.013	0.003	0.003	0.000	0.000	0.000	0.000
107	A	118	ILE	0	-0.069	-0.036	79.117	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	119	ASP	-1	-0.814	-0.892	82.821	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	120	LYS	1	0.737	0.843	85.571	0.014	0.014	0.000	0.000	0.000	0.000
110	A	121	GLU	-1	-0.835	-0.907	89.258	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	122	ALA	0	0.013	0.004	92.340	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	123	MET	0	-0.049	-0.024	95.299	0.000	0.000	0.000	0.000	0.000	0.000
113	A	124	GLY	0	0.019	0.018	97.568	0.000	0.000	0.000	0.000	0.000	0.000
114	A	125	PHE	0	-0.033	-0.024	99.461	0.000	0.000	0.000	0.000	0.000	0.000
115	A	126	THR	0	0.044	0.035	102.864	0.000	0.000	0.000	0.000	0.000	0.000
116	A	127	TYR	0	-0.001	-0.022	103.190	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	128	SER	0	0.040	0.013	108.898	0.001	0.001	0.000	0.000	0.000	0.000
118	A	129	GLY	0	-0.017	-0.008	112.647	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	130	ILE	0	-0.032	-0.007	107.947	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	131	ARG	1	0.867	0.942	109.659	0.016	0.016	0.000	0.000	0.000	0.000
121	A	132	THR	0	-0.004	-0.011	105.383	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	133	ASN	0	0.020	0.008	104.569	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	134	GLY	0	0.017	0.020	105.060	0.000	0.000	0.000	0.000	0.000	0.000
124	A	135	ALA	0	-0.004	-0.007	102.250	0.000	0.000	0.000	0.000	0.000	0.000
125	A	136	THR	0	-0.020	-0.026	99.209	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	137	SER	0	0.027	0.007	100.448	0.001	0.001	0.000	0.000	0.000	0.000
127	A	138	ALA	0	0.001	0.003	96.695	0.000	0.000	0.000	0.000	0.000	0.000
128	A	140	ARG	1	0.967	0.985	96.260	0.014	0.014	0.000	0.000	0.000	0.000
129	A	141	ARG	1	0.821	0.854	92.867	0.013	0.013	0.000	0.000	0.000	0.000
130	A	143	SER	0	-0.036	-0.017	96.981	0.001	0.001	0.000	0.000	0.000	0.000
131	A	144	GLY	0	0.042	0.025	99.315	0.001	0.001	0.000	0.000	0.000	0.000
132	A	145	SER	0	-0.037	-0.024	100.196	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	146	SER	0	0.025	0.032	98.202	0.001	0.001	0.000	0.000	0.000	0.000
134	A	147	PHE	0	0.030	0.002	98.388	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	148	TYR	0	0.001	0.000	91.677	0.000	0.000	0.000	0.000	0.000	0.000
136	A	149	ALA	0	0.016	0.002	93.104	0.000	0.000	0.000	0.000	0.000	0.000
137	A	150	GLU	-1	-0.757	-0.850	90.562	-0.013	-0.013	0.000	0.000	0.000	0.000
138	A	151	MET	0	-0.074	-0.023	94.208	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	152	LYS	1	0.860	0.928	96.981	0.013	0.013	0.000	0.000	0.000	0.000
140	A	153	TRP	0	-0.038	-0.023	100.785	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	154	LEU	0	-0.041	-0.009	102.862	0.001	0.001	0.000	0.000	0.000	0.000
142	A	155	LEU	0	-0.008	-0.009	105.950	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	156	SER	0	0.052	0.000	109.115	0.001	0.001	0.000	0.000	0.000	0.000
144	A	157	ASN	0	0.003	0.002	112.883	0.000	0.000	0.000	0.000	0.000	0.000
145	A	158	THR	0	0.013	0.012	114.939	0.001	0.001	0.000	0.000	0.000	0.000
146	A	158	ASP	-1	-0.845	-0.943	114.391	-0.017	-0.017	0.000	0.000	0.000	0.000
147	A	158	ASN	0	-0.051	-0.045	115.327	0.001	0.001	0.000	0.000	0.000	0.000
148	A	159	ALA	0	-0.001	0.026	117.009	0.000	0.000	0.000	0.000	0.000	0.000
149	A	160	ALA	0	-0.010	-0.002	115.800	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	161	PHE	0	-0.008	0.011	107.700	0.001	0.001	0.000	0.000	0.000	0.000
151	A	162	PRO	0	-0.004	0.005	112.270	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	163	GLN	0	0.009	-0.001	108.592	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	164	MET	0	-0.033	-0.010	107.903	0.001	0.001	0.000	0.000	0.000	0.000
154	A	165	THR	0	-0.013	-0.027	105.368	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	166	LYS	1	0.847	0.930	103.036	0.016	0.016	0.000	0.000	0.000	0.000
156	A	167	SER	0	0.019	0.012	100.696	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	168	TYR	0	0.010	0.005	93.004	0.001	0.001	0.000	0.000	0.000	0.000
158	A	169	LYS	1	0.880	0.946	95.749	0.014	0.014	0.000	0.000	0.000	0.000
159	A	170	ASN	0	-0.004	-0.001	88.406	0.003	0.003	0.000	0.000	0.000	0.000
160	A	171	THR	0	-0.014	-0.019	92.889	0.000	0.000	0.000	0.000	0.000	0.000
161	A	172	ARG	1	0.829	0.923	85.705	0.013	0.013	0.000	0.000	0.000	0.000
162	A	173	LYS	1	0.981	0.966	84.857	0.009	0.009	0.000	0.000	0.000	0.000
163	A	174	SER	0	0.016	0.024	82.704	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	175	PRO	0	0.014	-0.010	83.128	0.001	0.001	0.000	0.000	0.000	0.000
165	A	176	ALA	0	0.008	0.028	85.621	0.001	0.001	0.000	0.000	0.000	0.000
166	A	177	LEU	0	0.012	0.001	84.884	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	178	ILE	0	-0.004	-0.004	87.841	0.002	0.002	0.000	0.000	0.000	0.000
168	A	179	VAL	0	0.037	-0.001	89.347	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	180	TRP	0	-0.012	0.000	92.277	0.001	0.001	0.000	0.000	0.000	0.000
170	A	181	GLY	0	0.019	0.002	94.517	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	182	ILE	0	-0.041	-0.015	96.682	0.001	0.001	0.000	0.000	0.000	0.000
172	A	183	HIS	0	0.009	0.016	98.751	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	184	HIS	0	0.019	0.015	97.126	0.001	0.001	0.000	0.000	0.000	0.000
174	A	185	SER	0	0.024	-0.006	101.754	0.000	0.000	0.000	0.000	0.000	0.000
175	A	186	VAL	0	0.007	0.002	104.327	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	187	SER	0	0.025	0.009	105.456	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	188	THR	0	0.077	0.024	108.672	0.001	0.001	0.000	0.000	0.000	0.000
178	A	189	ALA	0	0.027	0.033	110.808	0.001	0.001	0.000	0.000	0.000	0.000
179	A	190	GLU	-1	-0.854	-0.923	106.459	-0.023	-0.023	0.000	0.000	0.000	0.000
180	A	191	GLN	0	0.037	0.006	107.212	0.000	0.000	0.000	0.000	0.000	0.000
181	A	192	THR	0	-0.043	-0.035	109.614	0.001	0.001	0.000	0.000	0.000	0.000
182	A	193	LYS	1	0.917	0.976	112.141	0.019	0.019	0.000	0.000	0.000	0.000
183	A	194	LEU	0	-0.012	-0.003	106.715	0.001	0.001	0.000	0.000	0.000	0.000
184	A	195	TYR	0	0.026	0.007	104.923	0.001	0.001	0.000	0.000	0.000	0.000
185	A	196	GLY	0	0.092	0.063	111.212	0.000	0.000	0.000	0.000	0.000	0.000
186	A	197	SER	0	-0.026	-0.020	113.313	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	198	GLY	0	0.024	0.009	114.485	0.000	0.000	0.000	0.000	0.000	0.000
188	A	199	ASN	0	-0.010	-0.013	110.087	0.000	0.000	0.000	0.000	0.000	0.000
189	A	200	LYS	1	0.801	0.921	107.334	0.022	0.022	0.000	0.000	0.000	0.000
190	A	201	LEU	0	0.024	0.003	104.302	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	202	VAL	0	-0.008	-0.003	100.679	0.001	0.001	0.000	0.000	0.000	0.000
192	A	203	THR	0	-0.014	-0.005	101.458	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	204	VAL	0	-0.009	-0.018	96.429	0.001	0.001	0.000	0.000	0.000	0.000
194	A	205	GLY	0	0.011	0.006	97.029	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	206	SER	0	-0.016	-0.007	92.753	0.001	0.001	0.000	0.000	0.000	0.000
196	A	207	SER	0	-0.048	-0.044	92.863	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	208	ASN	0	-0.003	-0.003	88.432	0.000	0.000	0.000	0.000	0.000	0.000
198	A	209	TYR	0	0.014	0.005	90.991	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	210	GLN	0	0.053	0.020	93.443	0.001	0.001	0.000	0.000	0.000	0.000
200	A	211	GLN	0	-0.022	-0.002	91.956	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	212	SER	0	-0.014	-0.024	97.151	0.002	0.002	0.000	0.000	0.000	0.000
202	A	213	PHE	0	-0.027	-0.004	95.141	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	214	VAL	0	0.039	0.021	100.421	0.001	0.001	0.000	0.000	0.000	0.000
204	A	215	PRO	0	-0.019	0.006	101.599	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	216	SER	0	0.012	-0.004	100.490	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	217	PRO	0	-0.045	-0.028	102.467	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	218	GLY	0	0.009	0.014	104.460	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	219	ALA	0	0.015	0.010	103.746	0.001	0.001	0.000	0.000	0.000	0.000
209	A	220	ARG	1	0.797	0.885	98.626	0.029	0.029	0.000	0.000	0.000	0.000
210	A	221	PRO	0	0.059	0.034	96.475	0.001	0.001	0.000	0.000	0.000	0.000
211	A	222	GLN	0	-0.007	0.012	98.210	0.001	0.001	0.000	0.000	0.000	0.000
212	A	223	VAL	0	0.017	0.008	93.248	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	224	ASN	0	0.016	-0.005	92.989	0.001	0.001	0.000	0.000	0.000	0.000
214	A	225	GLY	0	0.054	0.035	96.874	0.001	0.001	0.000	0.000	0.000	0.000
215	A	226	LEU	0	-0.028	-0.003	98.775	0.000	0.000	0.000	0.000	0.000	0.000
216	A	227	SER	0	0.024	0.001	99.128	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	228	GLY	0	-0.016	0.011	100.799	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	229	ARG	1	0.812	0.880	95.432	0.030	0.030	0.000	0.000	0.000	0.000
219	A	230	ILE	0	0.008	0.005	95.625	0.001	0.001	0.000	0.000	0.000	0.000
220	A	231	ASP	-1	-0.821	-0.873	93.881	-0.035	-0.035	0.000	0.000	0.000	0.000
221	A	232	PHE	0	0.008	-0.010	91.119	0.001	0.001	0.000	0.000	0.000	0.000
222	A	233	HIS	1	0.856	0.928	91.355	0.029	0.029	0.000	0.000	0.000	0.000
223	A	234	TRP	0	0.031	0.015	83.571	0.002	0.002	0.000	0.000	0.000	0.000
224	A	235	LEU	0	-0.022	0.005	88.977	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	236	MET	0	0.001	0.011	82.930	0.002	0.002	0.000	0.000	0.000	0.000
226	A	237	LEU	0	-0.017	0.004	87.766	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	238	ASN	0	0.057	0.021	87.017	0.001	0.001	0.000	0.000	0.000	0.000
228	A	239	PRO	0	0.034	0.013	86.066	0.001	0.001	0.000	0.000	0.000	0.000
229	A	240	ASN	0	-0.017	-0.006	89.309	0.001	0.001	0.000	0.000	0.000	0.000
230	A	241	ASP	-1	-0.753	-0.838	92.267	-0.024	-0.024	0.000	0.000	0.000	0.000
231	A	242	THR	0	-0.040	-0.049	93.912	0.002	0.002	0.000	0.000	0.000	0.000
232	A	243	VAL	0	-0.011	0.014	94.947	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	244	THR	0	-0.003	-0.018	96.879	0.002	0.002	0.000	0.000	0.000	0.000
234	A	245	PHE	0	0.004	0.002	96.061	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	246	SER	0	0.019	0.002	101.672	0.001	0.001	0.000	0.000	0.000	0.000
236	A	247	PHE	0	0.007	0.000	103.878	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	248	ASN	0	0.062	0.037	106.406	0.001	0.001	0.000	0.000	0.000	0.000
238	A	249	GLY	0	0.044	0.013	107.378	0.001	0.001	0.000	0.000	0.000	0.000
239	A	250	ALA	0	-0.039	-0.017	103.961	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	251	PHE	0	0.023	0.022	99.234	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	252	ILE	0	-0.067	-0.022	97.749	0.001	0.001	0.000	0.000	0.000	0.000
242	A	253	ALA	0	0.049	0.028	98.347	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	254	PRO	0	0.024	0.001	94.954	0.001	0.001	0.000	0.000	0.000	0.000
244	A	255	ASP	-1	-0.879	-0.936	96.401	-0.011	-0.011	0.000	0.000	0.000	0.000
245	A	256	ARG	1	0.779	0.858	90.717	0.012	0.012	0.000	0.000	0.000	0.000
246	A	257	ALA	0	0.024	0.025	91.195	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	258	SER	0	-0.006	-0.015	86.386	0.001	0.001	0.000	0.000	0.000	0.000
248	A	259	PHE	0	-0.033	-0.013	84.914	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	260	LEU	0	-0.002	-0.005	79.653	0.001	0.001	0.000	0.000	0.000	0.000
250	A	261	ARG	1	0.787	0.896	78.994	0.011	0.011	0.000	0.000	0.000	0.000
251	A	262	GLY	0	-0.023	-0.018	76.124	0.002	0.002	0.000	0.000	0.000	0.000
252	A	263	LYS	1	0.916	0.968	70.430	0.029	0.029	0.000	0.000	0.000	0.000
253	A	264	SER	0	-0.028	-0.005	71.503	0.003	0.003	0.000	0.000	0.000	0.000
254	A	265	MET	0	-0.036	-0.004	66.277	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	266	GLY	0	0.050	0.013	69.999	0.003	0.003	0.000	0.000	0.000	0.000
256	A	267	ILE	0	-0.048	-0.022	67.420	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	268	GLN	0	0.028	0.023	70.491	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	269	SER	0	0.013	0.002	68.466	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	270	GLY	0	-0.008	0.009	69.617	0.002	0.002	0.000	0.000	0.000	0.000
260	A	271	VAL	0	-0.032	0.005	65.599	0.001	0.001	0.000	0.000	0.000	0.000
261	A	272	GLN	0	0.038	0.016	67.647	0.002	0.002	0.000	0.000	0.000	0.000
262	A	273	VAL	0	0.039	0.022	67.447	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	274	ASP	-1	-0.775	-0.888	62.555	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	275	ALA	0	0.040	0.040	65.166	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	276	ASN	0	-0.023	-0.008	61.558	0.006	0.006	0.000	0.000	0.000	0.000
266	A	278	GLU	-1	-0.846	-0.933	58.725	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	279	GLY	0	0.026	0.004	58.154	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	280	ASP	-1	-0.865	-0.917	58.982	-0.027	-0.027	0.000	0.000	0.000	0.000
269	A	281	CYS	0	-0.091	0.000	57.881	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	282	TYR	0	0.022	-0.010	60.656	0.001	0.001	0.000	0.000	0.000	0.000
271	A	283	HIS	0	0.004	-0.012	60.849	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	284	SER	0	0.006	0.014	64.687	0.004	0.004	0.000	0.000	0.000	0.000
273	A	285	GLY	0	0.037	0.010	64.582	0.003	0.003	0.000	0.000	0.000	0.000
274	A	286	GLY	0	-0.017	-0.007	62.749	0.001	0.001	0.000	0.000	0.000	0.000
275	A	287	THR	0	0.009	-0.011	59.579	0.000	0.000	0.000	0.000	0.000	0.000
276	A	288	ILE	0	-0.020	-0.013	55.410	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	289	ILE	0	-0.009	-0.010	53.727	0.000	0.000	0.000	0.000	0.000	0.000
278	A	290	SER	0	-0.030	-0.052	50.637	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	291	ASN	0	-0.008	-0.004	47.840	0.005	0.005	0.000	0.000	0.000	0.000
280	A	292	LEU	0	-0.015	0.014	45.827	-0.006	-0.006	0.000	0.000	0.000	0.000
281	A	293	PRO	0	-0.005	0.004	47.137	0.004	0.004	0.000	0.000	0.000	0.000
282	A	294	PHE	0	-0.022	-0.021	47.609	0.001	0.001	0.000	0.000	0.000	0.000
283	A	295	GLN	0	0.034	0.010	51.787	0.002	0.002	0.000	0.000	0.000	0.000
284	A	296	ASN	0	-0.068	-0.047	53.928	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	297	ILE	0	-0.018	0.007	55.331	0.000	0.000	0.000	0.000	0.000	0.000
286	A	298	ASP	-1	-0.797	-0.915	58.435	-0.068	-0.068	0.000	0.000	0.000	0.000
287	A	299	SER	0	-0.030	-0.009	60.959	0.001	0.001	0.000	0.000	0.000	0.000
288	A	300	ARG	1	0.891	0.944	62.386	0.061	0.061	0.000	0.000	0.000	0.000
289	A	301	ALA	0	0.000	0.007	60.921	0.004	0.004	0.000	0.000	0.000	0.000
290	A	302	VAL	0	-0.005	-0.010	62.980	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	303	GLY	0	0.042	0.020	63.167	0.004	0.004	0.000	0.000	0.000	0.000
292	A	304	LYS	1	0.905	0.941	58.503	0.033	0.033	0.000	0.000	0.000	0.000
293	A	306	PRO	0	0.041	0.028	53.038	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	307	ARG	1	0.938	0.966	52.322	0.100	0.100	0.000	0.000	0.000	0.000
295	A	308	TYR	0	0.022	0.018	55.011	-0.005	-0.005	0.000	0.000	0.000	0.000
296	A	309	VAL	0	-0.028	-0.006	51.981	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	310	LYS	1	0.976	0.988	55.317	0.147	0.147	0.000	0.000	0.000	0.000
298	A	311	GLN	0	0.014	0.005	50.277	0.008	0.008	0.000	0.000	0.000	0.000
299	A	312	ARG	1	1.041	1.016	48.193	0.142	0.142	0.000	0.000	0.000	0.000
300	A	313	SER	0	-0.092	-0.068	46.181	0.003	0.003	0.000	0.000	0.000	0.000
301	A	314	LEU	0	-0.049	-0.027	45.580	-0.009	-0.009	0.000	0.000	0.000	0.000
302	A	315	LEU	0	-0.003	0.027	40.624	0.007	0.007	0.000	0.000	0.000	0.000
303	A	316	LEU	0	0.017	0.016	39.053	-0.017	-0.017	0.000	0.000	0.000	0.000
304	A	317	ALA	0	0.022	0.003	34.320	0.009	0.009	0.000	0.000	0.000	0.000
305	A	318	THR	0	-0.019	-0.022	34.691	0.003	0.003	0.000	0.000	0.000	0.000
306	A	319	GLY	0	0.014	0.013	30.603	0.018	0.018	0.000	0.000	0.000	0.000
307	A	320	MET	0	0.001	0.011	24.029	-0.019	-0.019	0.000	0.000	0.000	0.000
308	A	321	LYS	1	0.919	0.963	28.335	0.579	0.579	0.000	0.000	0.000	0.000
309	A	322	ASN	0	-0.037	-0.035	27.219	-0.043	-0.043	0.000	0.000	0.000	0.000
310	A	323	VAL	0	-0.015	-0.016	23.163	-0.010	-0.010	0.000	0.000	0.000	0.000
311	A	324	PRO	0	0.001	0.011	23.917	0.001	0.001	0.000	0.000	0.000	0.000
312	A	325	GLU	-1	-0.859	-0.924	16.983	-0.997	-0.997	0.000	0.000	0.000	0.000
313	A	326	ILE	0	-0.025	-0.015	17.639	0.048	0.048	0.000	0.000	0.000	0.000
314	A	327	PRO	0	-0.050	-0.034	19.126	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	328	LYS	0	-0.040	-0.010	15.662	-0.210	-0.210	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:ASP)